# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3aba9b4-0d0a-4941-938a-a43cdbea603e/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 TbAgH2C2SO9 / C2/m (12) / materials id 866806](https://mdr.nims.go.jp/datasets/5642cd32-8555-4649-a583-1425af1cc3ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Tb Ag H C S O   1.0    13.5161334199999992    0.0000000000000000    0.0781656900000000     0.0000000000000000    6.8754527000000003    0.0000000000000000    -3.9841490500000001    0.0000000000000000    8.0817368500000004 Tb Ag H C S O   4   4   8   8   4  36Direct   0.7448445299999999  0.5000000000000000  0.2590190300000000   0.7551554700000001  0.0000000000000000  0.7409809700000001   0.2448445300000000  0.0000000000000000  0.2590190300000000   0.2551554700000000  0.5000000000000000  0.7409809700000001   0.5808077600000000  0.5000000000000000  0.6635604600000000   0.9191922400000000  0.0000000000000000  0.3364395400000000   0.0808077600000000  0.0000000000000000  0.6635604600000000   0.4191922400000000  0.5000000000000000  0.3364395400000000   0.8079584200000001  0.5000000000000000  0.9794180400000000   0.6920415799999999  0.0000000000000000  0.0205819600000000   0.9209328700000000  0.5000000000000000  0.1459221600000000   0.5790671300000000  0.0000000000000000  0.8540778400000000   0.3079584200000000  0.0000000000000000  0.9794180400000000   0.1920415800000000  0.5000000000000000  0.0205819600000000   0.4209328700000000  0.0000000000000000  0.1459221600000000   0.0790671300000000  0.5000000000000000  0.8540778400000000   0.5178383600000001  0.5000000000000000  0.9303254800000000   0.9821616399999999  0.0000000000000000  0.0696745200000000   0.0000000000000000  0.6098155000000001  0.5000000000000000   0.0000000000000000  0.3901845000000000  0.5000000000000000   0.0178383600000000  0.0000000000000000  0.9303254800000000   0.4821616400000000  0.5000000000000000  0.0696745200000000   0.5000000000000000  0.1098155000000000  0.5000000000000000   0.5000000000000000  0.8901845000000000  0.5000000000000000   0.8290586000000000  0.5000000000000000  0.7011578900000000   0.6709414000000000  0.0000000000000000  0.2988421100000000   0.3290586000000000  0.0000000000000000  0.7011578900000000   0.1709414000000000  0.5000000000000000  0.2988421100000000   0.8389581000000000  0.5000000000000000  0.1003399500000000   0.6610419000000001  0.0000000000000000  0.8996600500000000   0.9457508900000000  0.5000000000000000  0.7386691200000000   0.5542491100000000  0.0000000000000000  0.2613308800000000   0.8010874200000000  0.6730596900000000  0.7757653700000000   0.6989125800000000  0.1730596900000000  0.2242346300000000   0.6989125800000000  0.8269403100000000  0.2242346300000000   0.8010874200000000  0.3269403100000000  0.7757653700000000   0.7593548600000000  0.5000000000000000  0.5203859399999999   0.7406451400000000  0.0000000000000000  0.4796140600000000   0.9107904500000000  0.6925193000000001  0.4064477900000000   0.5892095500000001  0.1925193000000000  0.5935522100000000   0.5892095500000001  0.8074806999999999  0.5935522100000000   0.9107904500000000  0.3074807000000000  0.4064477900000000   0.9432085700000000  0.0000000000000000  0.7841152400000000   0.5567914300000000  0.5000000000000000  0.2158847600000000   0.6200721300000001  0.5000000000000000  0.9709276200000000   0.8799278699999999  0.0000000000000000  0.0290723800000000   0.3389581000000000  0.0000000000000000  0.1003399500000000   0.1610419000000000  0.5000000000000000  0.8996600500000000   0.4457508900000000  0.0000000000000000  0.7386691200000000   0.0542491100000000  0.5000000000000000  0.2613308800000000   0.3010874200000000  0.1730596900000000  0.7757653700000000   0.1989125800000000  0.6730596900000000  0.2242346300000000   0.1989125800000000  0.3269403100000000  0.2242346300000000   0.3010874200000000  0.8269403100000000  0.7757653700000000   0.2593548600000000  0.0000000000000000  0.5203859399999999   0.2406451400000000  0.5000000000000000  0.4796140600000000   0.4107904500000000  0.1925193000000000  0.4064477900000000   0.0892095500000000  0.6925193000000001  0.5935522100000000   0.0892095500000000  0.3074807000000000  0.5935522100000000   0.4107904500000000  0.8074806999999999  0.4064477900000000   0.4432085700000000  0.5000000000000000  0.7841152400000000   0.0567914300000000  0.0000000000000000  0.2158847600000000   0.1200721300000000  0.0000000000000000  0.9709276200000000   0.3799278700000000  0.5000000000000000  0.0290723800000000vasp-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     3     2 0.000 0.000 0.000