# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62c1ba66-dab9-43d2-904f-9a6fb5d1f794/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 SbTeClO3 / Pnma (62) / materials id 559379](https://mdr.nims.go.jp/datasets/73ac3e26-d35c-4205-a275-e0f01d11bd87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sb Te Cl O   1.0    11.3298028100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3687523900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9981072299999996 Sb Te Cl O   4   4   4  12Direct   0.7566827200000000  0.2500000000000000  0.9221589300000000   0.2433172800000000  0.7500000000000000  0.0778410700000000   0.7433172800000001  0.7500000000000000  0.4221589300000000   0.2566827200000000  0.2500000000000000  0.5778410700000001   0.9343942800000000  0.7500000000000000  0.8264419000000001   0.4343942800000000  0.7500000000000000  0.6735580999999999   0.0656057200000000  0.2500000000000000  0.1735581000000000   0.5656057200000000  0.2500000000000000  0.3264419000000000   0.5730139500000000  0.7500000000000000  0.1055950400000000   0.4269860500000000  0.2500000000000000  0.8944049600000000   0.9269860500000000  0.2500000000000000  0.6055950400000000   0.0730139500000000  0.7500000000000000  0.3944049600000000   0.8793543400000000  0.9980319400000000  0.0058626400000000   0.1206456600000000  0.0019680600000000  0.9941373600000000   0.2810476400000000  0.7500000000000000  0.7920258300000000   0.6206456600000000  0.4980319400000000  0.5058626399999999   0.3793543400000000  0.9980319400000000  0.4941373600000000   0.3793543400000000  0.5019680600000000  0.4941373600000000   0.7810476399999999  0.7500000000000000  0.7079741700000000   0.1206456600000000  0.4980319400000000  0.9941373600000000   0.8793543400000000  0.5019680600000000  0.0058626400000000   0.7189523600000001  0.2500000000000000  0.2079741700000000   0.6206456600000000  0.0019680600000000  0.5058626399999999   0.2189523600000000  0.2500000000000000  0.2920258300000000vasp-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     2     4     3 0.000 0.000 0.000