# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48e153e5-861a-4498-9f66-7c008cf80494/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 Zn3(AsO4)2 / P2_1/c (14) / materials id 15483](https://mdr.nims.go.jp/datasets/0edde097-dcb4-4f1b-b4f7-ce0be5690475)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  24</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>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 O Zn As   1.0     6.6255449200000003    0.0000000000000000   -0.0024526500000000     0.0000000000000000    8.8482404300000006    0.0000000000000000    -0.7075851700000000    0.0000000000000000   10.9241489299999994 O Zn As  32  12   8Direct   0.8735084100000000  0.4533558600000000  0.8017887800000000   0.1264915900000000  0.9533558600000001  0.6982112200000000   0.1264915900000000  0.5466441399999999  0.1982112200000000   0.8735084100000000  0.0466441400000000  0.3017887800000000   0.4775227200000000  0.5538227099999999  0.8594442000000000   0.5224772799999999  0.0538227100000000  0.6405558000000000   0.5224772799999999  0.4461772900000000  0.1405558000000000   0.4775227200000000  0.9461772899999999  0.3594442000000000   0.6739436999999999  0.5034259800000001  0.5765281500000000   0.3260563000000000  0.0034259800000000  0.9234718500000000   0.3260563000000000  0.4965740200000000  0.4234718500000000   0.6739436999999999  0.9965740199999999  0.0765281500000000   0.3362305900000000  0.3334325400000000  0.7159446800000000   0.6637694100000000  0.8334325400000000  0.7840553200000000   0.6637694100000000  0.6665674600000000  0.2840553200000000   0.3362305900000000  0.1665674600000000  0.2159446800000000   0.0783711100000000  0.5660890100000000  0.6180587600000000   0.9216288900000000  0.0660890100000000  0.8819412400000000   0.9216288900000000  0.4339109900000000  0.3819412400000000   0.0783711100000000  0.9339109900000000  0.1180587600000000   0.6086043600000000  0.2504934200000000  0.4077859800000000   0.3913956400000000  0.7504934200000000  0.0922140200000000   0.3913956400000000  0.7495065800000000  0.5922140200000000   0.6086043600000000  0.2495065800000000  0.9077859800000000   0.9491674000000000  0.2409675200000000  0.1078637900000000   0.0508326000000000  0.7409675200000000  0.3921362100000000   0.0508326000000000  0.7590324800000000  0.8921362100000000   0.9491674000000000  0.2590324800000000  0.6078637900000000   0.2167673000000000  0.1583413000000000  0.4536985700000000   0.7832327000000000  0.6583413000000000  0.0463014300000000   0.7832327000000000  0.8416587000000000  0.5463014300000000   0.2167673000000000  0.3416587000000000  0.9536985700000000   0.2451028900000000  0.1458555100000000  0.6354853000000000   0.7548971100000000  0.6458555100000001  0.8645147000000000   0.7548971100000000  0.8541444900000000  0.3645147000000000   0.2451028900000000  0.3541444900000000  0.1354853000000000   0.6181271100000000  0.0216622800000000  0.8844064300000000   0.3818728900000000  0.5216622799999999  0.6155935699999999   0.3818728900000000  0.9783377200000000  0.1155935700000000   0.6181271100000000  0.4783377200000000  0.3844064300000000   0.9184452200000000  0.2850908000000000  0.9225044800000000   0.0815547800000000  0.7850908000000000  0.5774955200000000   0.0815547800000000  0.7149092000000000  0.0774955200000000   0.9184452200000000  0.2149092000000000  0.4225044800000000   0.4174714300000000  0.1294345500000000  0.3655946200000000   0.5825285700000000  0.6294345500000000  0.1344053800000000   0.5825285700000000  0.8705654500000000  0.6344053800000000   0.4174714300000000  0.3705654500000000  0.8655946200000000   0.8940115200000001  0.0608953600000000  0.1468583800000000   0.1059884800000000  0.5608953600000000  0.3531416200000000   0.1059884800000000  0.9391046400000000  0.8531416199999999   0.8940115200000001  0.4391046400000000  0.6468583800000001vasp-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