# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a26956b-29cf-4e48-a79c-a6089c1512a0/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 Y6TeO12 / R-3 (148) / materials id 754359](https://mdr.nims.go.jp/datasets/ae8c24e8-bc66-4dba-b91c-147109f360b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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     9.7333453500000005    0.0000000200000000    0.0000000000000000    -4.8666726999999996    8.4293243300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2887206100000004 Y Te O  18   3  36Direct   0.0414666000000000  0.7879693300000000  0.6434256600000000   0.7879693300000000  0.7465027200000001  0.3565743400000000   0.2534972800000000  0.0414666000000000  0.3565743400000000   0.7465027200000001  0.9585334000000000  0.6434256600000000   0.2120306700000000  0.2534972800000000  0.6434256600000000   0.9585334000000000  0.2120306700000000  0.3565743400000000   0.7081332600000000  0.1213026600000000  0.9767589900000000   0.4546360000000000  0.0798360600000000  0.6899076700000000   0.9201639400000000  0.3747999300000000  0.6899076700000000   0.4131693900000000  0.2918667400000000  0.9767589900000000   0.8786973400000000  0.5868306100000000  0.9767589900000000   0.6252000700000000  0.5453640000000000  0.6899076700000000   0.3747999300000000  0.4546360000000000  0.3100923300000000   0.1213026600000000  0.4131693900000000  0.0232410100000000   0.5868306100000000  0.7081332600000000  0.0232410100000000   0.0798360600000000  0.6252000700000000  0.3100923300000000   0.5453640000000000  0.9201639400000000  0.3100923300000000   0.2918667400000000  0.8786973400000000  0.0232410100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1458753900000000  0.6247933299999999  0.5550255800000000   0.6247933299999999  0.4789179400000000  0.4449744200000000   0.0322011800000000  0.8081590200000000  0.4011607700000000   0.8081590200000000  0.7759578400000000  0.5988392300000001   0.5210820600000000  0.1458753900000000  0.4449744200000000   0.2240421600000000  0.0322011800000000  0.5988392300000001   0.7759578400000000  0.9677988199999999  0.4011607700000000   0.4789179400000000  0.8541246100000000  0.5550255800000000   0.1918409800000000  0.2240421600000000  0.4011607700000000   0.9677988199999999  0.1918409800000000  0.5988392300000001   0.3752066700000000  0.5210820600000000  0.5550255800000000   0.8541246100000000  0.3752066700000000  0.4449744200000000   0.8125420600000000  0.9581266700000000  0.8883589100000000   0.2914600000000000  0.8122512800000000  0.7783077600000000   0.6988678500000001  0.1414923500000000  0.7344941100000000   0.4748256800000000  0.1092911700000000  0.9321725600000000   0.1877487200000000  0.4792087200000000  0.7783077600000000   0.8907088300000000  0.3655345100000000  0.9321725600000000   0.4426245000000000  0.3011321500000000  0.7344941100000000   0.1455846100000000  0.1874579400000000  0.8883589100000000   0.8585076500000000  0.5573755000000000  0.7344941100000000   0.6344654900000000  0.5251743200000000  0.9321725600000000   0.0418733300000000  0.8544153900000000  0.8883589100000000   0.5207912800000001  0.7085399999999999  0.7783077600000000   0.4792087200000000  0.2914600000000000  0.2216922400000000   0.9581266700000000  0.1455846100000000  0.1116410900000000   0.3655345100000000  0.4748256800000000  0.0678274400000000   0.1414923500000000  0.4426245000000000  0.2655058900000000   0.8544153900000000  0.8125420600000000  0.1116410900000000   0.5573755000000000  0.6988678500000001  0.2655058900000000   0.1092911700000000  0.6344654900000000  0.0678274400000000   0.8122512800000000  0.5207912800000001  0.2216922400000000   0.5251743200000000  0.8907088300000000  0.0678274400000000   0.3011321500000000  0.8585076500000000  0.2655058900000000   0.7085399999999999  0.1877487200000000  0.2216922400000000   0.1874579400000000  0.0418733300000000  0.1116410900000000vasp-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