# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76d9755b-6bc9-4810-8d9b-26d64f8d460c/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 La2TeO6 / P2_12_12_1 (19) / materials id 17350](https://mdr.nims.go.jp/datasets/55d6d951-41e1-4b10-ae79-7c39741145e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 O Te La   1.0     5.5018703699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4294622500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3429434899999997 O Te La  24   4   8Direct   0.3022068300000000  0.6381707700000000  0.1751288100000000   0.8022068300000000  0.8618292300000000  0.8248711900000000   0.6977931700000000  0.1381707700000000  0.3248711900000000   0.1977931700000000  0.3618292300000000  0.6751288100000000   0.7193004900000000  0.6115613300000000  0.5633238400000000   0.2193004900000000  0.8884386700000000  0.4366761600000000   0.2806995100000000  0.1115613300000000  0.9366761600000000   0.7806995100000000  0.3884386700000000  0.0633238400000000   0.6769114400000000  0.1359017200000000  0.7451348400000000   0.1769114400000000  0.3640982800000000  0.2548651600000000   0.3230885600000000  0.6359017200000000  0.7548651600000000   0.8230885600000000  0.8640982800000000  0.2451348400000000   0.6693325600000000  0.4461940200000000  0.7818566300000001   0.1693325600000000  0.0538059800000000  0.2181433700000000   0.3306674400000000  0.9461940200000000  0.7181433699999999   0.8306674400000000  0.5538059799999999  0.2818566300000000   0.2517819600000000  0.5864233700000000  0.5087799500000000   0.7517819600000000  0.9135766300000000  0.4912200500000000   0.7482180400000000  0.0864233700000000  0.9912200500000000   0.2482180400000000  0.4135766300000000  0.0087799500000000   0.0674725100000000  0.1479951100000000  0.4803073500000000   0.5674725100000000  0.3520048900000000  0.5196926500000000   0.9325274900000000  0.6479951100000000  0.0196926500000000   0.4325274900000000  0.8520048900000000  0.9803073500000000   0.4591686400000000  0.4959149800000000  0.6407102499999999   0.9591686400000000  0.0040850200000000  0.3592897500000000   0.5408313600000000  0.9959149800000000  0.8592897500000000   0.0408313600000000  0.5040850200000000  0.1407102500000000   0.5266670600000001  0.6042656700000000  0.9569383299999999   0.0266670600000000  0.8957343300000000  0.0430616700000000   0.4733329400000000  0.1042656700000000  0.5430616700000002   0.9733329400000000  0.3957343300000000  0.4569383300000000   0.5297000300000000  0.7179321300000000  0.3597432300000000   0.0297000300000000  0.7820678700000000  0.6402567699999999   0.4702999700000000  0.2179321300000000  0.1402567700000000   0.9702999700000000  0.2820678700000000  0.8597432300000000vasp-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     4     2     2 0.000 0.000 0.000