# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c219e672-a029-4d58-8932-954006b62757/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 Cs3NO4 / Pbca (61) / materials id 778950](https://mdr.nims.go.jp/datasets/4df07b66-f6fe-48e3-8978-18680277e9ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  64</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 N O   1.0    10.8183941800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7056641199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5116586000000005 Cs N O  24   8  32Direct   0.9412089000000000  0.8905946200000000  0.3806030900000000   0.9412089000000000  0.6094053800000000  0.8806030900000000   0.8919467100000000  0.1536168600000000  0.9538354700000000   0.8919467100000000  0.3463831400000000  0.4538354700000000   0.8160974000000000  0.6117232200000000  0.2506234500000000   0.8160974000000000  0.8882767800000000  0.7506234500000000   0.6839026000000000  0.1117232200000000  0.2506234500000000   0.6839026000000000  0.3882767800000000  0.7506234500000000   0.6080532900000000  0.8463831400000000  0.4538354700000000   0.6080532900000000  0.6536168600000001  0.9538354700000000   0.5587911000000000  0.1094053800000000  0.8806030900000000   0.5587911000000000  0.3905946200000000  0.3806030900000000   0.4412089000000000  0.6094053800000000  0.6193969100000001   0.4412089000000000  0.8905946200000000  0.1193969100000000   0.3919467100000000  0.3463831400000000  0.0461645300000000   0.3919467100000000  0.1536168600000000  0.5461645300000000   0.3160974000000000  0.6117232200000000  0.2493765500000000   0.3160974000000000  0.8882767800000000  0.7493765500000000   0.1839026000000000  0.1117232200000000  0.2493765500000000   0.1839026000000000  0.3882767800000000  0.7493765500000000   0.1080532900000000  0.6536168600000001  0.5461645300000000   0.1080532900000000  0.8463831400000000  0.0461645300000000   0.0587911000000000  0.1094053800000000  0.6193969100000001   0.0587911000000000  0.3905946200000000  0.1193969100000000   0.7798880600000000  0.6166360700000000  0.5899845699999999   0.7798880600000000  0.8833639300000000  0.0899845700000000   0.7201119400000000  0.1166360700000000  0.5899845699999999   0.7201119400000000  0.3833639300000000  0.0899845700000000   0.2798880600000000  0.6166360700000000  0.9100154300000000   0.2798880600000000  0.8833639300000000  0.4100154300000000   0.2201119400000000  0.1166360700000000  0.9100154300000000   0.2201119400000000  0.3833639300000000  0.4100154300000000   0.8693265100000001  0.9603376100000000  0.1291291800000000   0.8693265100000001  0.5396623899999999  0.6291291800000001   0.8361527100000000  0.7090189400000000  0.5298779100000000   0.8361527100000000  0.7909810600000000  0.0298779100000000   0.8012214900000000  0.0623399600000000  0.5060510300000001   0.8012214900000000  0.4376600400000000  0.0060510300000000   0.7869391900000000  0.1552683900000000  0.6957720000000001   0.7869391900000000  0.3447316100000000  0.1957720000000000   0.7130608100000000  0.8447316100000000  0.1957720000000000   0.7130608100000000  0.6552683900000000  0.6957720000000001   0.6987785100000000  0.5623399600000001  0.5060510300000001   0.6987785100000000  0.9376600400000000  0.0060510300000000   0.6638472900000000  0.2090189400000000  0.5298779100000000   0.6638472900000000  0.2909810600000000  0.0298779100000000   0.6306734899999999  0.4603376100000000  0.1291291800000000   0.6306734899999999  0.0396623900000000  0.6291291800000001   0.3693265100000000  0.5396623899999999  0.8708708199999999   0.3693265100000000  0.9603376100000000  0.3708708200000000   0.3361527100000000  0.7090189400000000  0.9701220900000000   0.3361527100000000  0.7909810600000000  0.4701220900000000   0.3012214900000000  0.0623399600000000  0.9939489700000000   0.3012214900000000  0.4376600400000000  0.4939489700000000   0.2869391900000000  0.3447316100000000  0.3042280000000000   0.2869391900000000  0.1552683900000000  0.8042279999999999   0.2130608100000000  0.8447316100000000  0.3042280000000000   0.2130608100000000  0.6552683900000000  0.8042279999999999   0.1987785100000000  0.5623399600000001  0.9939489700000000   0.1987785100000000  0.9376600400000000  0.4939489700000000   0.1638472900000000  0.2090189400000000  0.9701220900000000   0.1638472900000000  0.2909810600000000  0.4701220900000000   0.1306734900000000  0.0396623900000000  0.8708708199999999   0.1306734900000000  0.4603376100000000  0.3708708200000000vasp-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     2     2 0.000 0.000 0.000