# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b8b5c87-3319-4617-8da0-638295fbe7e7/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 Cu2P7 / C2/m (12) / materials id 28034](https://mdr.nims.go.jp/datasets/71a252e1-b5e4-4d69-9be3-ebcf117f8162)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu   1.0    12.5182581400000004    0.0000000000000000    0.0340946800000000     0.0000000000000000    7.1993994299999997    0.0000000000000000    -4.3349241699999999    0.0000000000000000   13.7951744299999994 P Cu  56  16Direct   0.7981723500000000  0.2416484900000000  0.3772937900000000   0.2018276500000000  0.2416484900000000  0.6227062100000000   0.2018276500000000  0.7583515100000000  0.6227062100000000   0.7981723500000000  0.7583515100000000  0.3772937900000000   0.7941859099999999  0.2363626400000000  0.2226335500000000   0.2058140900000000  0.2363626400000000  0.7773664499999999   0.2058140900000000  0.7636373599999999  0.7773664499999999   0.7941859099999999  0.7636373599999999  0.2226335500000000   0.7228697300000000  0.5000000000000000  0.4083044000000000   0.2771302700000000  0.5000000000000000  0.5916956000000000   0.1035873200000000  0.0000000000000000  0.7971620200000000   0.8964126800000000  0.0000000000000000  0.2028379800000000   0.8454285400000000  0.5000000000000000  0.0431794400000000   0.1545714600000000  0.5000000000000000  0.9568205600000000   0.9716101200000000  0.5000000000000000  0.6469361100000000   0.0283898800000000  0.5000000000000000  0.3530638900000000   0.5927135000000000  0.7629943700000000  0.0194728300000000   0.4072865000000000  0.7629943700000000  0.9805271700000000   0.4072865000000000  0.2370056300000000  0.9805271700000000   0.5927135000000000  0.2370056300000000  0.0194728300000000   0.9816706700000000  0.7473467899999999  0.4210787900000000   0.0183293300000000  0.7473467899999999  0.5789212100000001   0.0183293300000000  0.2526532100000000  0.5789212100000001   0.9816706700000000  0.2526532100000000  0.4210787900000000   0.6163972099999999  0.8415008800000000  0.1720862000000000   0.3836027900000000  0.8415008800000000  0.8279138000000000   0.3836027900000000  0.1584991200000000  0.8279138000000000   0.6163972099999999  0.1584991200000000  0.1720862000000000   0.2981723500000000  0.7416484900000000  0.3772937900000000   0.7018276500000000  0.7416484900000000  0.6227062100000000   0.7018276500000000  0.2583515100000000  0.6227062100000000   0.2981723500000000  0.2583515100000000  0.3772937900000000   0.2941859100000000  0.7363626400000001  0.2226335500000000   0.7058140900000001  0.7363626400000001  0.7773664499999999   0.7058140900000001  0.2636373600000000  0.7773664499999999   0.2941859100000000  0.2636373600000000  0.2226335500000000   0.2228697300000000  0.0000000000000000  0.4083044000000000   0.7771302700000000  0.0000000000000000  0.5916956000000000   0.6035873199999999  0.5000000000000000  0.7971620200000000   0.3964126800000000  0.5000000000000000  0.2028379800000000   0.3454285400000000  0.0000000000000000  0.0431794400000000   0.6545714600000000  0.0000000000000000  0.9568205600000000   0.4716101200000000  0.0000000000000000  0.6469361100000000   0.5283898800000000  0.0000000000000000  0.3530638900000000   0.0927135000000000  0.2629943700000000  0.0194728300000000   0.9072865000000000  0.2629943700000000  0.9805271700000000   0.9072865000000000  0.7370056300000001  0.9805271700000000   0.0927135000000000  0.7370056300000001  0.0194728300000000   0.4816706700000000  0.2473467900000000  0.4210787900000000   0.5183293300000000  0.2473467900000000  0.5789212100000001   0.5183293300000000  0.7526532100000000  0.5789212100000001   0.4816706700000000  0.7526532100000000  0.4210787900000000   0.1163972100000000  0.3415008800000000  0.1720862000000000   0.8836027900000000  0.3415008800000000  0.8279138000000000   0.8836027900000000  0.6584991200000000  0.8279138000000000   0.1163972100000000  0.6584991200000000  0.1720862000000000   0.7175789000000000  0.0000000000000000  0.4259041200000000   0.2824211000000000  0.0000000000000000  0.5740958800000000   0.1155777200000000  0.5000000000000000  0.7944424999999999   0.8844222800000000  0.5000000000000000  0.2055575000000000   0.8440636400000000  0.0000000000000000  0.0329807700000000   0.1559363600000000  0.0000000000000000  0.9670192300000000   0.9662669900000000  0.0000000000000000  0.6469761600000000   0.0337330100000000  0.0000000000000000  0.3530238400000000   0.2175789000000000  0.5000000000000000  0.4259041200000000   0.7824211000000000  0.5000000000000000  0.5740958800000000   0.6155777200000000  0.0000000000000000  0.7944424999999999   0.3844222800000000  0.0000000000000000  0.2055575000000000   0.3440636400000000  0.5000000000000000  0.0329807700000000   0.6559363600000000  0.5000000000000000  0.9670192300000000   0.4662669900000000  0.5000000000000000  0.6469761600000000   0.5337330100000000  0.5000000000000000  0.3530238400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000