# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53bdb5f9-92f0-4a12-b865-39c552d044fa/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 YTa3O9 / Pnma (62) / materials id 850669](https://mdr.nims.go.jp/datasets/181bddc1-13fc-43b9-965b-c34c5a54a8ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta O   1.0     6.3885207599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5703658899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4299381400000009 Y Ta O   4  12  36Direct   0.0588862300000000  0.2500000000000000  0.4667029700000000   0.4411137700000000  0.7500000000000000  0.9667029700000001   0.5588862299999999  0.2500000000000000  0.0332970300000000   0.9411137700000000  0.7500000000000000  0.5332970299999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1973572200000000  0.0027008000000000  0.7114655500000000   0.1973572200000000  0.4972992000000000  0.7114655500000000   0.3026427800000000  0.5027007999999999  0.2114655500000000   0.3026427800000000  0.9972992000000001  0.2114655500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6973572200000000  0.0027008000000000  0.7885344500000000   0.6973572200000000  0.4972992000000000  0.7885344500000000   0.8026427800000000  0.5027007999999999  0.2885344500000000   0.8026427800000000  0.9972992000000001  0.2885344500000000   0.0101165400000000  0.0487118500000000  0.8422940999999999   0.0101165400000000  0.4512881500000000  0.8422940999999999   0.0733701700000000  0.7500000000000000  0.9711406900000000   0.1113463000000000  0.0399876500000000  0.3317400700000000   0.1113463000000000  0.4600123500000000  0.3317400700000000   0.1526088900000000  0.2500000000000000  0.6652176900000000   0.1986548100000000  0.7500000000000000  0.6904436600000000   0.2023746600000000  0.5312511599999998  0.5352516800000000   0.2023746600000000  0.9687488400000001  0.5352516800000000   0.2976253400000000  0.0312511600000000  0.0352516800000000   0.2976253400000000  0.4687488400000000  0.0352516800000000   0.3013451900000000  0.2500000000000000  0.1904436600000000   0.3473911100000000  0.7500000000000000  0.1652176900000000   0.3886537000000000  0.5399876500000000  0.8317400699999999   0.3886537000000000  0.9600123500000000  0.8317400699999999   0.4266298300000000  0.2500000000000000  0.4711406900000000   0.4898834600000000  0.5487118500000000  0.3422941000000000   0.4898834600000000  0.9512881500000000  0.3422941000000000   0.5101165400000001  0.0487118500000000  0.6577059000000001   0.5101165400000001  0.4512881500000000  0.6577059000000001   0.5733701700000000  0.7500000000000000  0.5288593100000001   0.6113463000000000  0.0399876500000000  0.1682599300000000   0.6113463000000000  0.4600123500000000  0.1682599300000000   0.6526088900000000  0.2500000000000000  0.8347823100000000   0.6986548100000001  0.7500000000000000  0.8095563400000000   0.7023746600000000  0.5312511599999998  0.9647483200000000   0.7023746600000000  0.9687488400000001  0.9647483200000000   0.7976253400000000  0.0312511600000000  0.4647483200000000   0.7976253400000000  0.4687488400000000  0.4647483200000000   0.8013451900000000  0.2500000000000000  0.3095563400000000   0.8473911100000000  0.7500000000000000  0.3347823100000000   0.8886537000000000  0.5399876500000000  0.6682599300000001   0.8886537000000000  0.9600123500000000  0.6682599300000001   0.9266298300000000  0.2500000000000000  0.0288593100000000   0.9898834600000000  0.5487118500000000  0.1577059000000000   0.9898834600000000  0.9512881500000000  0.1577059000000000vasp-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     2 0.000 0.000 0.000