# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e806dee-48db-4c08-b3cf-aa22327c99e0/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 Ca3(SiAs2)2 / P2_1/c (14) / materials id 540696](https://mdr.nims.go.jp/datasets/c7a54ef6-259e-411f-a8eb-bbb3d468193e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 = 375.246300     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 Ca Si As   1.0     7.2069366199999996    0.0000000000000000    0.0052685900000000     0.0000000000000000   17.4896250199999983    0.0000000000000000    -2.6053153999999998    0.0000000000000000    6.5929820899999996 Ca Si As  12   8  16Direct   0.7455847900000000  0.9396779100000000  0.4879829500000000   0.2544152100000000  0.4396779100000000  0.0120170500000000   0.2544152100000000  0.0603220900000000  0.5120170500000000   0.7455847900000000  0.5603220900000000  0.9879829500000000   0.2613146100000000  0.9399692500000000  0.0017025500000000   0.7386853900000000  0.4399692500000000  0.4982974500000000   0.7386853900000000  0.0600307500000000  0.9982974500000000   0.2613146100000000  0.5600307500000000  0.5017025500000001   0.7801947000000000  0.8161627200000000  0.9872675600000000   0.2198053000000000  0.3161627200000000  0.5127324400000000   0.2198053000000000  0.1838372800000000  0.0127324400000000   0.7801947000000000  0.6838372800000000  0.4872675600000000   0.3155050800000000  0.7407200100000000  0.9200405000000000   0.6844949200000000  0.2407200100000000  0.5799595000000000   0.6844949200000000  0.2592799900000000  0.0799595000000000   0.3155050800000000  0.7592799900000000  0.4200405000000000   0.7891630300000000  0.3712597200000000  0.9699308800000001   0.2108369700000000  0.8712597200000000  0.5300691199999998   0.2108369700000000  0.6287402799999999  0.0300691200000000   0.7891630300000000  0.1287402800000000  0.4699308800000000   0.5063417400000000  0.8040371200000000  0.2293426800000000   0.4936582600000000  0.3040371200000000  0.2706573200000000   0.4936582600000000  0.1959628800000000  0.7706573200000000   0.5063417400000000  0.6959628800000000  0.7293426800000000   0.0335480400000000  0.6869514600000000  0.2222155400000000   0.9664519600000000  0.1869514600000000  0.2777844600000000   0.9664519600000000  0.3130485400000000  0.7777844600000000   0.0335480400000000  0.8130485400000000  0.7222155400000000   0.0063572800000000  0.9395661300000000  0.2488130300000000   0.9936427200000000  0.4395661300000000  0.2511869700000000   0.9936427200000000  0.0604338700000000  0.7511869700000000   0.0063572800000000  0.5604338700000000  0.7488130300000000   0.5003739000000000  0.9325232100000000  0.7432906200000000   0.4996261000000000  0.4325232100000000  0.7567093800000000   0.4996261000000000  0.0674767900000000  0.2567093800000000   0.5003739000000000  0.5674767900000000  0.2432906200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3 0.000 0.000 0.000