# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04a79a85-f7e5-4b79-899c-f15f82ebe039/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 Y2TeO6 / P2/c (13) / materials id 771238](https://mdr.nims.go.jp/datasets/ea3447ef-f20a-479a-a283-823a4a603b4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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 Te O   1.0     7.6163291900000001    0.0000000000000000   -0.0185498300000000     0.0000000000000000    5.3846751700000004    0.0000000000000000    -2.7658326600000001    0.0000000000000000   11.0275517300000008 Y Te O   8   4  24Direct   0.0000000000000000  0.2564996100000000  0.2500000000000000   0.0000000000000000  0.7435003900000000  0.7500000000000000   0.7872451900000000  0.8103799500000000  0.4227897400000000   0.7872451900000000  0.1896200500000000  0.9227897400000000   0.5000000000000000  0.3126504700000000  0.2500000000000000   0.5000000000000000  0.6873495300000000  0.7500000000000000   0.2127548100000000  0.8103799500000000  0.0772102600000000   0.2127548100000000  0.1896200500000000  0.5772102600000000   0.7261593300000000  0.7427926800000000  0.1151979500000000   0.7261593300000000  0.2572073200000000  0.6151979500000000   0.2738406700000000  0.7427926800000000  0.3848020500000000   0.2738406700000000  0.2572073200000000  0.8848020500000000   0.9417666900000000  0.9450325600000000  0.1056682500000000   0.8483627800000000  0.4599510700000000  0.0690650800000000   0.9417666900000000  0.0549674400000000  0.6056682500000000   0.7939230700000000  0.5489458600000000  0.2711746900000000   0.8483627800000000  0.5400489300000000  0.5690650800000000   0.7077203200000000  0.0215202300000000  0.2258274300000000   0.7939230700000000  0.4510541400000000  0.7711746900000001   0.6385318000000000  0.1483853800000000  0.4497519700000000   0.4904952700000000  0.6276259300000000  0.1146996700000000   0.7077203200000000  0.9784797700000000  0.7258274300000001   0.5095047300000000  0.6276259300000000  0.3853003300000000   0.3614682000000000  0.1483853800000000  0.0502480300000000   0.6385318000000000  0.8516146200000000  0.9497519700000000   0.4904952700000000  0.3723740700000000  0.6146996700000000   0.2922796800000000  0.0215202300000000  0.2741725700000000   0.5095047300000000  0.3723740700000000  0.8853003300000000   0.3614682000000000  0.8516146200000000  0.5502480300000000   0.2060769300000000  0.5489458600000000  0.2288253100000000   0.2922796800000000  0.9784797700000000  0.7741725699999999   0.1516372200000000  0.4599510700000000  0.4309349200000000   0.2060769300000000  0.4510541400000000  0.7288253099999999   0.0582333100000000  0.9450325600000000  0.3943317500000000   0.1516372200000000  0.5400489300000000  0.9309349200000000   0.0582333100000000  0.0549674400000000  0.8943317500000000vasp-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     4     2 0.000 0.000 0.000