# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a97a99cf-07b5-47c8-babd-2c235177ead2/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 Li3TaO4 / P2/c (13) / materials id 558294](https://mdr.nims.go.jp/datasets/1112c3d9-ce6e-40f2-bde6-991aadc98139)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 = 648.744200     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 Li Ta O   1.0     5.9910242299999998    0.0000000000000000   -0.0023175300000000     0.0000000000000000    5.9678156700000002    0.0000000000000000    -2.9730392000000001    0.0000000000000000   12.4034355099999996 Li Ta O  18   6  24Direct   0.1724262100000000  0.8765507299999999  0.0905186700000000   0.8734304300000000  0.3749042600000000  0.4171133300000000   0.8275737900000000  0.1234492700000000  0.9094813300000000   0.3245294600000000  0.3749048600000000  0.4235867800000000   0.8275737900000000  0.8765507299999999  0.4094813300000000   0.0000000000000000  0.3902070400000000  0.7500000000000000   0.1265695700000000  0.6250957400000000  0.5828866699999999   0.1265695700000000  0.3749042600000000  0.0828866700000000   0.6754705400000001  0.3749048600000000  0.0764132200000000   0.0000000000000000  0.8350220600000000  0.7500000000000000   0.6754705400000001  0.6250951400000000  0.5764132200000001   0.3245294600000000  0.6250951400000000  0.9235867799999999   0.0000000000000000  0.6097929600000001  0.2500000000000000   0.8734304300000000  0.6250957400000000  0.9171133300000001   0.1724262100000000  0.1234492700000000  0.5905186700000000   0.5000000000000000  0.1213006900000000  0.2500000000000000   0.0000000000000000  0.1649779400000000  0.2500000000000000   0.5000000000000000  0.8786993100000000  0.7500000000000000   0.6982633600000000  0.1230340300000000  0.5835022100000000   0.5000000000000000  0.5914550599999999  0.2500000000000000   0.3017366400000000  0.8769659700000000  0.4164977900000000   0.6982633600000000  0.8769659700000000  0.0835022100000000   0.5000000000000000  0.4085449400000000  0.7500000000000000   0.3017366400000000  0.1230340300000000  0.9164977900000000   0.9046096100000000  0.3621331600000000  0.5796306000000000   0.5657091400000001  0.6410680200000001  0.4086915800000000   0.9081958700000000  0.1147425300000000  0.0876499300000000   0.4342908600000000  0.3589319800000000  0.5913084200000001   0.7295782399999999  0.8616730700000000  0.2421752000000000   0.5708428500000000  0.1128556400000000  0.4247565700000000   0.9046096100000000  0.6378668400000000  0.0796306000000000   0.4342908600000000  0.6410680200000001  0.0913084200000000   0.0953903900000000  0.3621331600000000  0.9203694000000000   0.0953903900000000  0.6378668400000000  0.4203694000000000   0.7411612900000000  0.3852530800000000  0.2544193100000000   0.7411612900000000  0.6147469200000000  0.7544193100000001   0.5708428500000000  0.8871443600000000  0.9247565700000000   0.2704217600000000  0.8616730700000000  0.2578248000000000   0.2588387100000000  0.3852530800000000  0.2455806900000000   0.0918041300000000  0.8852574700000000  0.9123500700000000   0.7295782399999999  0.1383269300000000  0.7421751999999999   0.4291571500000000  0.1128556400000000  0.0752434300000000   0.5657091400000001  0.3589319800000000  0.9086915799999999   0.9081958700000000  0.8852574700000000  0.5876499300000000   0.4291571500000000  0.8871443600000000  0.5752434300000000   0.0918041300000000  0.1147425300000000  0.4123500700000000   0.2588387100000000  0.6147469200000000  0.7455806899999999   0.2704217600000000  0.1383269300000000  0.7578248000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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