# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3348f32-6f15-4bc1-b4ad-c377f146d287/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 TlZnAsO4 / P2_1 (4) / materials id 18578](https://mdr.nims.go.jp/datasets/e93c3017-d3ed-4e69-b61e-24ba56aac266)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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/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 O Zn As Tl   1.0     8.9016566200000007    0.0000000000000000   -0.0170731600000000     0.0000000000000000    5.6281418499999996    0.0000000000000000    -0.1824733100000000    0.0000000000000000    8.9184327499999991 O Zn As Tl  16   4   4   4Direct   0.6700813400000001  0.0919683300000000  0.2490226100000000   0.3299186600000000  0.5919683300000000  0.7509773900000000   0.2235228300000000  0.7064014400000000  0.4308859100000000   0.7764771699999999  0.2064014400000000  0.5691140900000000   0.2105871300000000  0.7529285200000000  0.0199482300000000   0.7894128700000000  0.2529285200000000  0.9800517700000000   0.3233714800000000  0.1060330200000000  0.2856716300000000   0.6766285200000000  0.6060330199999999  0.7143283700000000   0.7990010800000000  0.6555171399999999  0.4363240900000000   0.2009989200000000  0.1555171400000000  0.5636759099999999   0.2111644400000000  0.2759452700000000  0.9614122200000000   0.7888355600000000  0.7759452700000000  0.0385877800000000   0.9820765600000000  0.5348679900000000  0.6873059600000000   0.0179234400000000  0.0348679900000000  0.3126940400000000   0.5210757600000000  0.0009815900000000  0.9746841400000000   0.4789242400000000  0.5009815900000000  0.0253158600000000   0.1787779100000000  0.4986969500000000  0.5982800300000000   0.8212220900000000  0.9986969500000000  0.4017199700000000   0.3283977500000000  0.0349549400000000  0.0738543500000000   0.6716022500000001  0.5349549400000000  0.9261456500000000   0.3085133300000000  0.5318078100000000  0.9357409000000000   0.8118643600000000  0.5003178500000001  0.5999886600000000   0.6914866700000000  0.0318078100000000  0.0642591000000000   0.1881356400000000  0.0003178500000000  0.4000113400000000   0.5023850000000001  0.4831002200000000  0.3243483900000000   0.4976150000000000  0.9831002200000000  0.6756516100000001   0.9974372300000000  0.5181789200000000  0.1867956800000000   0.0025627700000000  0.0181789200000000  0.8132043200000000vasp-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     3     2 0.000 0.000 0.000