# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6626ef0-0108-48f9-ab06-6eb0fafca9e4/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 Ca4Ta2O9 / P2_1/c (14) / materials id 769317](https://mdr.nims.go.jp/datasets/6eefa0ea-885c-4e75-8319-f6fc84fe3bc2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>    <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 Ca Ta O   1.0     9.7715560700000008    0.0000000000000000    0.0106893700000000     0.0000000000000000    5.4944270900000003    0.0000000000000000    -9.5191364800000002    0.0000000000000000   14.0691077000000000 Ca Ta O  16   8  36Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2137073200000000  0.0031976400000000  0.2287916900000000   0.4534633000000000  0.5199651599999999  0.6051739300000001   0.8767781000000000  0.4816718000000000  0.0715169100000000   0.1232219000000000  0.9816718000000000  0.4284830900000000   0.5465367000000000  0.0199651600000000  0.8948260700000000   0.7862926800000000  0.5031976400000000  0.2712083100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2137073200000000  0.4968023600000000  0.7287916900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4534633000000000  0.9800348400000000  0.1051739300000000   0.8767781000000000  0.0183282000000000  0.5715169099999999   0.1232219000000000  0.5183282000000000  0.9284830900000000   0.5465367000000000  0.4800348400000000  0.3948260700000000   0.7862926800000000  0.9968023600000000  0.7712083100000000   0.6740656300000001  0.5085708500000000  0.8357680000000001   0.1680971100000000  0.4898927000000000  0.3359948900000000   0.3259343700000000  0.0085708500000000  0.6642319999999999   0.8319028900000001  0.9898927000000000  0.1640051100000000   0.1680971100000000  0.0101073000000000  0.8359948900000000   0.6740656300000001  0.9914291500000000  0.3357680000000000   0.8319028900000001  0.5101073000000000  0.6640051100000000   0.3259343700000000  0.4914291500000000  0.1642320000000000   0.7229885500000000  0.4067810200000000  0.7346499300000000   0.8798421900000000  0.6793025800000000  0.8985180900000000   0.3026721500000000  0.2014792500000000  0.3704059900000000   0.3286732100000000  0.6708158600000000  0.4479755500000000   0.7636759200000001  0.2082932200000000  0.9039691900000000   0.9443870800000000  0.8795222800000000  0.1068195100000000   0.3765333200000000  0.1177974100000000  0.5752437100000001   0.5460823100000001  0.8025146599999999  0.7498095400000000   0.9798435100000000  0.2917741000000000  0.2174218100000000   0.0201564900000000  0.7917741000000000  0.2825781900000000   0.4539176900000000  0.3025146600000000  0.7501904600000000   0.6234666799999999  0.6177974100000000  0.9247562900000000   0.0556129200000000  0.3795222800000000  0.3931804900000000   0.2363240800000000  0.7082932200000001  0.5960308100000000   0.6713267900000000  0.1708158600000000  0.0520244500000000   0.6973278500000000  0.7014792500000000  0.1295940100000000   0.1201578100000000  0.1793025800000000  0.6014819100000000   0.2770114500000000  0.9067810199999999  0.7653500700000000   0.7229885500000000  0.0932189800000000  0.2346499300000000   0.8798421900000000  0.8206974200000000  0.3985180900000000   0.3026721500000000  0.2985207500000000  0.8704059900000000   0.3286732100000000  0.8291841400000000  0.9479755500000000   0.7636759200000001  0.2917067800000000  0.4039691900000000   0.9443870800000000  0.6204777200000000  0.6068195100000000   0.3765333200000000  0.3822025900000000  0.0752437100000000   0.5460823100000001  0.6974853400000001  0.2498095400000000   0.9798435100000000  0.2082259000000000  0.7174218100000000   0.0201564900000000  0.7082259000000000  0.7825781900000000   0.4539176900000000  0.1974853400000000  0.2501904600000000   0.6234666799999999  0.8822025900000000  0.4247562900000000   0.0556129200000000  0.1204777200000000  0.8931804900000000   0.2363240800000000  0.7917067799999999  0.0960308100000000   0.6713267900000000  0.3291841400000000  0.5520244500000000   0.6973278500000000  0.7985207500000000  0.6295940099999999   0.1201578100000000  0.3206974200000000  0.1014819100000000   0.2770114500000000  0.5932189800000001  0.2653500700000000vasp-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     4     1 0.000 0.000 0.000