# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5d5a010-7c2a-4b7c-a4cb-5ebfeb2cf9b9/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 Cd7(P2Cl3)2 / Pa-3 (205) / materials id 23476](https://mdr.nims.go.jp/datasets/e47874ae-1e7a-46f4-aede-52c69db8919a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  28</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 P Cl Cd   1.0    11.8725997499999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8725997499999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8725997499999991 P Cl Cd  16  24  28Direct   0.2119652500000000  0.2880347500000000  0.7119652500000000   0.2880347500000000  0.7119652500000000  0.2119652500000000   0.7119652500000000  0.2119652500000000  0.2880347500000000   0.7880347500000000  0.7880347500000000  0.7880347500000000   0.7880347500000000  0.7119652500000000  0.2880347500000000   0.7119652500000000  0.2880347500000000  0.7880347500000000   0.2880347500000000  0.7880347500000000  0.7119652500000000   0.2119652500000000  0.2119652500000000  0.2119652500000000   0.3178389400000000  0.1821610600000000  0.8178389400000000   0.1821610600000000  0.8178389400000000  0.3178389400000000   0.8178389400000000  0.3178389400000000  0.1821610600000000   0.6821610600000000  0.6821610600000000  0.6821610600000000   0.6821610600000000  0.8178389400000000  0.1821610600000000   0.8178389400000000  0.1821610600000000  0.6821610600000000   0.1821610600000000  0.6821610600000000  0.8178389400000000   0.3178389400000000  0.3178389400000000  0.3178389400000000   0.9630216300000000  0.0202278700000000  0.2191002600000000   0.4630216300000000  0.4797721300000000  0.7808997400000000   0.0369783700000000  0.5202278700000000  0.2808997400000000   0.4797721300000000  0.7808997400000000  0.4630216300000000   0.2808997400000000  0.0369783700000000  0.5202278700000000   0.7808997400000000  0.4630216300000000  0.4797721300000000   0.0202278700000000  0.2191002600000000  0.9630216300000000   0.2191002600000000  0.9630216300000000  0.0202278700000000   0.5202278700000000  0.2808997400000000  0.0369783700000000   0.9797721300000000  0.7191002600000000  0.5369783699999999   0.7191002600000000  0.5369783699999999  0.9797721300000000   0.5369783699999999  0.9797721300000000  0.7191002600000000   0.0369783700000000  0.9797721300000000  0.7808997400000000   0.5369783699999999  0.5202278700000000  0.2191002600000000   0.9630216300000000  0.4797721300000000  0.7191002600000000   0.5202278700000000  0.2191002600000000  0.5369783699999999   0.7191002600000000  0.9630216300000000  0.4797721300000000   0.2191002600000000  0.5369783699999999  0.5202278700000000   0.9797721300000000  0.7808997400000000  0.0369783700000000   0.7808997400000000  0.0369783700000000  0.9797721300000000   0.4797721300000000  0.7191002600000000  0.9630216300000000   0.0202278700000000  0.2808997400000000  0.4630216300000000   0.2808997400000000  0.4630216300000000  0.0202278700000000   0.4630216300000000  0.0202278700000000  0.2808997400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0149791800000000  0.2761769800000000  0.2347247100000000   0.5149791800000000  0.2238230200000000  0.7652752899999999   0.9850208200000000  0.7761769800000000  0.2652752900000000   0.2238230200000000  0.7652752899999999  0.5149791800000000   0.2652752900000000  0.9850208200000000  0.7761769800000000   0.7652752899999999  0.5149791800000000  0.2238230200000000   0.2761769800000000  0.2347247100000000  0.0149791800000000   0.2347247100000000  0.0149791800000000  0.2761769800000000   0.7761769800000000  0.2652752900000000  0.9850208200000000   0.7238230200000000  0.7347247100000001  0.4850208200000000   0.7347247100000001  0.4850208200000000  0.7238230200000000   0.4850208200000000  0.7238230200000000  0.7347247100000001   0.9850208200000000  0.7238230200000000  0.7652752899999999   0.4850208200000000  0.7761769800000000  0.2347247100000000   0.0149791800000000  0.2238230200000000  0.7347247100000001   0.7761769800000000  0.2347247100000000  0.4850208200000000   0.7347247100000001  0.0149791800000000  0.2238230200000000   0.2347247100000000  0.4850208200000000  0.7761769800000000   0.7238230200000000  0.7652752899999999  0.9850208200000000   0.7652752899999999  0.9850208200000000  0.7238230200000000   0.2238230200000000  0.7347247100000001  0.0149791800000000   0.2761769800000000  0.2652752900000000  0.5149791800000000   0.2652752900000000  0.5149791800000000  0.2761769800000000   0.5149791800000000  0.2761769800000000  0.2652752900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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