# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0954839-66ec-410c-b16e-95123cba06b6/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 CsTiAsO5 / Pna2_1 (33) / materials id 541956](https://mdr.nims.go.jp/datasets/ae609503-c5f9-45d3-ae0f-022f2de3d1cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>  80</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/POSCAR-unitcell Cs Ti As O   1.0    13.4582132300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8355728300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7313433600000003 Cs Ti As O   8   8   8  40Direct   0.6155272199999999  0.7148397600000000  0.3661147900000000   0.3844727800000000  0.2851602400000000  0.8661147900000000   0.1155272200000000  0.7851602400000000  0.3661147900000000   0.8844727800000000  0.2148397600000000  0.8661147900000000   0.8886368000000000  0.8074142800000000  0.1093278200000000   0.1113632000000000  0.1925857200000000  0.6093278200000001   0.3886368000000000  0.6925857200000001  0.1093278200000000   0.6113632000000000  0.3074142800000000  0.6093278200000001   0.6287386500000001  0.9969730400000000  0.0316757500000000   0.3712613500000000  0.0030269600000000  0.5316757500000000   0.1287386500000000  0.5030269600000000  0.0316757500000000   0.8712613499999999  0.4969730400000000  0.5316757500000000   0.7527815400000000  0.2384057400000000  0.2808059600000000   0.2472184600000000  0.7615942600000000  0.7808059600000000   0.2527815400000000  0.2615942600000000  0.2808059600000000   0.7472184600000000  0.7384057399999999  0.7808059600000000   0.5005882800000000  0.1690629800000000  0.2851405700000000   0.4994117200000000  0.8309370200000000  0.7851405700000000   0.0005882800000000  0.3309370200000000  0.2851405700000000   0.9994117200000000  0.6690629800000000  0.7851405700000000   0.8226077100000000  0.9943335800000001  0.5377396200000000   0.1773922900000000  0.0056664200000000  0.0377396200000000   0.3226077100000000  0.5056664199999998  0.5377396200000000   0.6773922900000000  0.4943335800000000  0.0377396200000000   0.5153447000000000  0.0127316200000000  0.1662051100000000   0.4846553000000000  0.9872683799999999  0.6662051099999999   0.0153447000000000  0.4872683800000000  0.1662051100000000   0.9846553000000000  0.5127316200000001  0.6662051099999999   0.4862793200000000  0.0389433700000000  0.4188438800000000   0.5137206800000000  0.9610566300000000  0.9188438800000001   0.9862793200000000  0.4610566300000000  0.4188438800000000   0.0137206800000000  0.5389433699999999  0.9188438800000001   0.6047248000000001  0.3057561800000000  0.3089800200000000   0.3952752000000000  0.6942438200000001  0.8089800200000000   0.1047248000000000  0.1942438200000000  0.3089800200000000   0.8952751999999999  0.8057561799999999  0.8089800200000000   0.3990453500000000  0.3137841500000000  0.2606251200000000   0.6009546500000000  0.6862158500000000  0.7606251200000000   0.8990453500000000  0.1862158500000000  0.2606251200000000   0.1009546500000000  0.8137841500000000  0.7606251200000000   0.7163128400000001  0.0579774700000000  0.1636421300000000   0.2836871600000000  0.9420225300000000  0.6636421299999999   0.2163128400000000  0.4420225300000000  0.1636421300000000   0.7836871599999999  0.5579774700000000  0.6636421299999999   0.7831733800000000  0.4332585700000000  0.4151770100000000   0.2168266200000000  0.5667414300000000  0.9151770100000000   0.2831733800000000  0.0667414300000000  0.4151770100000000   0.7168266200000000  0.9332585700000000  0.9151770100000000   0.8889602200000000  0.1962195900000000  0.5759271699999999   0.1110397800000000  0.8037804100000000  0.0759271700000000   0.3889602200000000  0.3037804100000000  0.5759271699999999   0.6110397800000000  0.6962195900000000  0.0759271700000000   0.8914829100000000  0.7938867300000000  0.5029535600000000   0.1085170900000000  0.2061132700000000  0.0029535600000000   0.3914829100000000  0.7061132700000000  0.5029535600000000   0.6085170900000000  0.2938867300000000  0.0029535600000000   0.7439874100000000  0.9527799299999999  0.6601481900000000   0.2560125900000000  0.0472200700000000  0.1601481900000000   0.2439874100000000  0.5472200699999998  0.6601481900000000   0.7560125900000000  0.4527799300000000  0.1601481900000000   0.7467713400000000  0.0417514000000000  0.4146933700000000   0.2532286600000000  0.9582486000000000  0.9146933700000000   0.2467713400000000  0.4582486000000000  0.4146933700000000   0.7532286600000000  0.5417514000000000  0.9146933700000000vasp-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     1     3     2 0.000 0.000 0.000