# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9881a8f5-0188-47a5-a12b-56ec9c55775e/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 YSiNO2 / Cmcm (63) / materials id 559123](https://mdr.nims.go.jp/datasets/5171a2b3-9d47-45af-a6f4-ac3f69162154)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</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 Y Si N O   1.0    12.1036801399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9436006199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1436964100000004 Y Si N O  12  12  12  24Direct   0.6741569100000000  0.5000000000000000  0.5000000000000000   0.8258430900000000  0.0000000000000000  0.0000000000000000   0.6741569100000000  0.5000000000000000  0.0000000000000000   0.8258430900000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1741569100000000  0.0000000000000000  0.5000000000000000   0.3258430900000000  0.5000000000000000  0.0000000000000000   0.1741569100000000  0.0000000000000000  0.0000000000000000   0.3258430900000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6233059300000000  0.7873653000000000  0.2500000000000000   0.6233059300000000  0.2126347000000000  0.7500000000000000   0.5000000000000000  0.4138012600000000  0.2500000000000000   0.8766940700000000  0.7126347000000000  0.7500000000000000   0.5000000000000000  0.5861987399999999  0.7500000000000000   0.8766940700000000  0.2873653000000000  0.2500000000000000   0.1233059300000000  0.2873653000000000  0.2500000000000000   0.1233059300000000  0.7126347000000000  0.7500000000000000   0.0000000000000000  0.9138012600000001  0.2500000000000000   0.3766940700000000  0.2126347000000000  0.7500000000000000   0.0000000000000000  0.0861987400000000  0.7500000000000000   0.3766940700000000  0.7873653000000000  0.2500000000000000   0.5000000000000000  0.0953289800000000  0.7500000000000000   0.6203231700000000  0.4578621400000000  0.7500000000000000   0.8796768300000000  0.9578621400000000  0.7500000000000000   0.6203231700000000  0.5421378600000000  0.2500000000000000   0.5000000000000000  0.9046710200000000  0.2500000000000000   0.8796768300000000  0.0421378600000000  0.2500000000000000   0.0000000000000000  0.5953289800000000  0.7500000000000000   0.1203231700000000  0.9578621400000000  0.7500000000000000   0.3796768300000000  0.4578621400000000  0.7500000000000000   0.1203231700000000  0.0421378600000000  0.2500000000000000   0.0000000000000000  0.4046710200000000  0.2500000000000000   0.3796768300000000  0.5421378600000000  0.2500000000000000   0.6804217900000000  0.8453872099999999  0.0927407200000000   0.6804217900000000  0.1546127900000000  0.9072592800000000   0.6804217900000000  0.1546127900000000  0.5927407200000000   0.8195782100000000  0.3453872100000000  0.0927407200000000   0.5000000000000000  0.3027697200000000  0.4106661500000000   0.8195782100000000  0.6546127900000001  0.9072592800000000   0.8195782100000000  0.6546127900000001  0.5927407200000000   0.5000000000000000  0.6972302800000000  0.5893338500000000   0.5000000000000000  0.6972302800000000  0.9106661500000000   0.5000000000000000  0.3027697200000000  0.0893338500000000   0.8195782100000000  0.3453872100000000  0.4072592800000000   0.6804217900000000  0.8453872099999999  0.4072592800000000   0.1804217900000000  0.3453872100000000  0.0927407200000000   0.1804217900000000  0.6546127900000001  0.9072592800000000   0.1804217900000000  0.6546127900000001  0.5927407200000000   0.3195782100000000  0.8453872099999999  0.0927407200000000   0.0000000000000000  0.8027697200000000  0.4106661500000000   0.3195782100000000  0.1546127900000000  0.9072592800000000   0.3195782100000000  0.1546127900000000  0.5927407200000000   0.0000000000000000  0.1972302800000000  0.5893338500000000   0.0000000000000000  0.1972302800000000  0.9106661500000000   0.0000000000000000  0.8027697200000000  0.0893338500000000   0.3195782100000000  0.8453872099999999  0.4072592800000000   0.1804217900000000  0.3453872100000000  0.4072592800000000vasp-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