# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5425f93c-c0a6-4d0c-9fe9-00f6970e4f31/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 Ta2Zn3O8 / C2/c (15) / materials id 28251](https://mdr.nims.go.jp/datasets/f8dc1feb-e05f-42e8-b46a-30439b87d3cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Zn Ta   1.0     8.8657145100000001    0.0000000000000000   -0.0159233100000000     0.0000000000000000    8.4261316399999995    0.0000000000000000    -4.1588320999999997    0.0000000000000000    8.5533845900000003 O Zn Ta  32  12   8Direct   0.1968023700000000  0.6237578800000000  0.3545910300000000   0.8031976300000000  0.6237578800000000  0.1454089700000000   0.8031976300000000  0.3762421200000000  0.6454089700000001   0.1968023700000000  0.3762421200000000  0.8545910300000000   0.0534830800000000  0.6361500600000001  0.5904692800000000   0.9465169200000000  0.6361500600000001  0.9095307200000000   0.9465169200000000  0.3638499400000000  0.4095307200000000   0.0534830800000000  0.3638499400000000  0.0904692800000000   0.6499269900000000  0.3662837800000000  0.8554603000000001   0.3500730100000000  0.3662837800000000  0.6445396999999999   0.0395823200000000  0.8990933700000000  0.1045621300000000   0.9604176800000001  0.8990933700000000  0.3954378700000000   0.9604176800000001  0.1009066300000000  0.8954378700000000   0.0395823200000000  0.1009066300000000  0.6045621299999999   0.6499269900000000  0.6337162199999999  0.3554603000000000   0.3500730100000000  0.6337162199999999  0.1445397000000000   0.6968023700000000  0.1237578800000000  0.3545910300000000   0.3031976300000000  0.1237578800000000  0.1454089700000000   0.3031976300000000  0.8762421200000000  0.6454089700000001   0.6968023700000000  0.8762421200000000  0.8545910300000000   0.5534830800000000  0.1361500600000000  0.5904692800000000   0.4465169200000000  0.1361500600000000  0.9095307200000000   0.4465169200000000  0.8638499400000000  0.4095307200000000   0.5534830800000000  0.8638499400000000  0.0904692800000000   0.1499269900000000  0.8662837800000001  0.8554603000000001   0.8500730100000000  0.8662837800000001  0.6445396999999999   0.5395823199999998  0.3990933700000000  0.1045621300000000   0.4604176800000000  0.3990933700000000  0.3954378700000000   0.4604176800000000  0.6009066300000000  0.8954378700000000   0.5395823199999998  0.6009066300000000  0.6045621299999999   0.1499269900000000  0.1337162200000000  0.3554603000000000   0.8500730100000000  0.1337162200000000  0.1445397000000000   0.0000000000000000  0.2380046400000000  0.7500000000000000   0.0000000000000000  0.7619953600000000  0.2500000000000000   0.8417669000000000  0.4796126800000000  0.0037071200000000   0.1582331000000000  0.4796126800000000  0.4962928800000000   0.1582331000000000  0.5203873200000000  0.9962928800000000   0.8417669000000000  0.5203873200000000  0.5037071200000001   0.5000000000000000  0.7380046400000000  0.7500000000000000   0.5000000000000000  0.2619953600000000  0.2500000000000000   0.3417669000000000  0.9796126800000000  0.0037071200000000   0.6582331000000000  0.9796126800000000  0.4962928800000000   0.6582331000000000  0.0203873200000000  0.9962928800000000   0.3417669000000000  0.0203873200000000  0.5037071200000001   0.0802730200000000  0.8581234900000000  0.6269565200000000   0.9197269800000000  0.8581234900000000  0.8730434800000000   0.9197269800000000  0.1418765100000000  0.3730434800000000   0.0802730200000000  0.1418765100000000  0.1269565200000000   0.5802730199999999  0.3581234900000000  0.6269565200000000   0.4197269800000000  0.3581234900000000  0.8730434800000000   0.4197269800000000  0.6418765100000000  0.3730434800000000   0.5802730199999999  0.6418765100000000  0.1269565200000000vasp-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