# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b9b3d8a-10a1-4d26-905b-b73c59be5cef/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 / P6_122 (178) / materials id 559569](https://mdr.nims.go.jp/datasets/86b9c9e5-1bd6-4a81-a7be-9f0f53b4dafe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  18</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</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     6.9797791399999998    0.0000000000000000    0.0000000000000000    -3.4898895699999999    6.0446660500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.3435312300000000 Y Si N O  18  18  18  36Direct   0.9869703600000000  0.9739407100000000  0.2500000000000000   0.0260592900000000  0.0130296400000000  0.5833333300000000   0.0130296400000000  0.0260592900000000  0.7500000000000000   0.9869703600000000  0.0130296400000000  0.9166666700000000   0.3381008900000000  0.6618991100000000  0.9166666700000000   0.6618991100000000  0.3237982100000000  0.7500000000000000   0.6618991100000000  0.3381008900000000  0.4166666700000000   0.6564037700000001  0.3435962300000000  0.9166666700000000   0.6762017900000000  0.3381008900000000  0.0833333300000000   0.3128075500000000  0.6564037700000001  0.0833333300000000   0.3237982100000000  0.6618991100000000  0.5833333300000000   0.6564037700000001  0.3128075500000000  0.2500000000000000   0.6871924500000000  0.3435962300000000  0.5833333300000000   0.3435962300000000  0.6871924500000000  0.7500000000000000   0.3435962300000000  0.6564037700000001  0.4166666700000000   0.9739407100000000  0.9869703600000000  0.0833333300000000   0.0130296400000000  0.9869703600000000  0.4166666700000000   0.3381008900000000  0.6762017900000000  0.2500000000000000   0.3247694200000000  0.2473462800000000  0.0019883300000000   0.4280893800000000  0.4280893800000000  0.6666666700000000   0.7526537200000000  0.0774231600000000  0.3353216600000000   0.6752305800000000  0.7526537200000000  0.5019883300000000   0.2473462800000000  0.9225768400000000  0.8353216600000000   0.9225768400000000  0.2473462800000000  0.4980116700000000   0.0774231600000000  0.3247694200000000  0.1686549900000000   0.5719106199999999  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.4280893800000000  0.8333333300000000   0.0774231600000000  0.7526537200000000  0.9980116700000000   0.0000000000000000  0.5719106199999999  0.3333333300000000   0.7526537200000000  0.6752305800000000  0.8313450099999999   0.6752305800000000  0.9225768400000000  0.6646783400000000   0.4280893800000000  0.0000000000000000  0.5000000000000000   0.9225768400000000  0.6752305800000000  0.6686549900000001   0.2473462800000000  0.3247694200000000  0.3313450100000000   0.5719106199999999  0.5719106199999999  0.1666666700000000   0.3247694200000000  0.0774231600000000  0.1646783400000000   0.4346868200000000  0.7593104500000000  0.5010246300000001   0.6753763699999999  0.4346868200000000  0.6676913000000000   0.9161308900000000  0.0000000000000000  0.5000000000000000   0.0838691100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.9161308900000000  0.8333333300000000   0.5653131800000000  0.2406895500000000  0.0010246300000000   0.3246236300000000  0.5653131800000000  0.1676913000000000   0.2406895500000000  0.6753763699999999  0.8343579600000000   0.4346868200000000  0.6753763699999999  0.6656420400000000   0.9161308900000000  0.9161308900000000  0.6666666700000000   0.6753763699999999  0.2406895500000000  0.4989753700000000   0.0838691100000000  0.0838691100000000  0.1666666700000000   0.5653131800000000  0.3246236300000000  0.1656420400000000   0.0000000000000000  0.0838691100000000  0.3333333300000000   0.3246236300000000  0.7593104500000000  0.9989753700000000   0.7593104500000000  0.3246236300000000  0.3343579600000000   0.7593104500000000  0.4346868200000000  0.8323087000000000   0.2406895500000000  0.5653131800000000  0.3323087000000000   0.0359524300000000  0.3670043900000000  0.5506181800000001   0.0359524300000000  0.6689480500000000  0.6160484900000001   0.0008301300000000  0.3134587800000000  0.7808268200000000   0.6873713600000000  0.6865412200000001  0.2191731800000000   0.9640475700000000  0.6329956100000000  0.0506181800000000   0.3670043900000000  0.0359524300000000  0.7827151600000000   0.6865412200000001  0.6873713600000000  0.1141601500000000   0.0008301300000000  0.6873713600000000  0.3858398500000000   0.6437924100000000  0.9638134400000000  0.3886525600000000   0.3126286400000000  0.9991698700000000  0.4474934900000000   0.3562075900000000  0.3200210200000000  0.2780141100000000   0.6329956100000000  0.6689480500000000  0.8839515099999999   0.0361865600000000  0.3562075900000000  0.4446807800000000   0.9640475700000000  0.3310519500000000  0.1160484900000000   0.9991698700000000  0.6865412200000001  0.2808268200000000   0.3134587800000000  0.0008301300000000  0.5525065100000000   0.6865412200000001  0.9991698700000000  0.0525065100000000   0.3126286400000000  0.3134587800000000  0.7191731800000001   0.0361865600000000  0.6799789800000000  0.7219858900000000   0.3310519500000000  0.3670043900000000  0.9493818200000000   0.6689480500000000  0.0359524300000000  0.7172848400000000   0.6329956100000000  0.9640475700000000  0.2827151600000000   0.6873713600000000  0.0008301300000000  0.9474934900000000   0.9991698700000000  0.3126286400000000  0.8858398500000000   0.6799789800000000  0.6437924100000000  0.5553192200000000   0.3562075900000000  0.0361865600000000  0.8886525600000000   0.3670043900000000  0.3310519500000000  0.3839515100000000   0.6437924100000000  0.6799789800000000  0.7780141100000000   0.3134587800000000  0.3126286400000000  0.6141601500000000   0.3310519500000000  0.9640475700000000  0.2172848400000000   0.9638134400000000  0.3200210200000000  0.2219858900000000   0.9638134400000000  0.6437924100000000  0.9446807800000000   0.6799789800000000  0.0361865600000000  0.6113474400000001   0.3200210200000000  0.3562075900000000  0.0553192200000000   0.3200210200000000  0.9638134400000000  0.1113474400000000   0.6689480500000000  0.6329956100000000  0.4493818200000000vasp-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     3     1 0.000 0.000 0.000