# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe70f7ec-edd5-4bdb-b03c-1bda075a7e75/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 Ca10P6SeO24 / P-3 (147) / materials id 17516](https://mdr.nims.go.jp/datasets/5f27bc0d-86e8-426e-9390-f223ae531e10)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   2</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 P Ca Se   1.0     9.4568270099999996    0.0000000000000000    0.0000000000000000    -4.7284135200000001    8.1898524300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8001601899999997 O P Ca Se  24   6  10   1Direct   0.5158745300000001  0.6747163100000000  0.7449760000000001   0.1588417800000000  0.4841254700000000  0.7449760000000001   0.3252836900000000  0.8411582200000001  0.7449760000000001   0.4841254700000000  0.3252836900000000  0.2550240000000000   0.8411582200000001  0.5158745300000001  0.2550240000000000   0.6747163100000000  0.1588417800000000  0.2550240000000000   0.5312379800000000  0.4148444100000000  0.8022977800000000   0.8836064299999999  0.4687620200000000  0.8022977800000000   0.5851555900000001  0.1163935700000000  0.8022977800000000   0.4687620200000000  0.5851555900000001  0.1977022200000000   0.1163935700000000  0.5312379800000000  0.1977022200000000   0.4148444100000000  0.8836064299999999  0.1977022200000000   0.7651524400000000  0.6946246200000000  0.9054320400000000   0.9294721800000000  0.2348475600000000  0.9054320400000000   0.3053753800000000  0.0705278200000000  0.9054320400000000   0.2348475600000000  0.3053753800000000  0.0945679600000000   0.0705278200000000  0.7651524400000000  0.0945679600000000   0.6946246200000000  0.9294721800000000  0.0945679600000000   0.7103268000000000  0.6100871200000000  0.5508323399999999   0.8997603300000000  0.2896732000000000  0.5508323399999999   0.3899128800000000  0.1002396700000000  0.5508323399999999   0.2896732000000000  0.3899128800000000  0.4491676600000000   0.1002396700000000  0.7103268000000000  0.4491676600000000   0.6100871200000000  0.8997603300000000  0.4491676600000000   0.0287836400000000  0.6290669099999999  0.2489009900000000   0.3709330900000000  0.3997167200000000  0.2489009900000000   0.3997167200000000  0.0287836400000000  0.7510990100000000   0.9712163600000000  0.3709330900000000  0.7510990100000000   0.6290669099999999  0.6002832800000000  0.7510990100000000   0.6002832800000000  0.9712163600000000  0.2489009900000000   0.2494226600000000  0.2618481800000000  0.7502710800000000   0.9875744800000000  0.2494226600000000  0.2497289200000000   0.2618481800000000  0.0124255200000000  0.2497289200000000   0.7505773400000000  0.7381518200000000  0.2497289200000000   0.0124255200000000  0.7505773400000000  0.7502710800000000   0.6666666700000000  0.3333333300000000  0.5124180199999999   0.3333333300000000  0.6666666700000000  0.4875819800000000   0.6666666700000000  0.3333333300000000  0.0202156000000000   0.3333333300000000  0.6666666700000000  0.9797844000000000   0.7381518200000000  0.9875744800000000  0.7502710800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000