# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ddbe754-c6a3-42b0-ab9c-f833e9389ade/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 KU2P3O14 / Pbcn (60) / materials id 606691](https://mdr.nims.go.jp/datasets/791f3dfe-51f1-4191-b218-3933981091eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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>  56</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 K U P O   1.0    11.0287564400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3516124800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1609749300000001 K U P O   4   8  12  56Direct   0.0000000000000000  0.3961626600000000  0.7500000000000000   0.5000000000000000  0.1038373400000000  0.2500000000000000   0.5000000000000000  0.8961626600000000  0.7500000000000000   0.0000000000000000  0.6038373400000000  0.2500000000000000   0.8037709100000000  0.6784345500000000  0.8977994600000000   0.3037709100000000  0.1784345500000000  0.6022005400000000   0.6962290900000000  0.8215654500000000  0.3977994600000000   0.6962290900000000  0.1784345500000000  0.8977994600000000   0.1962290900000000  0.3215654500000000  0.1022005400000000   0.8037709100000000  0.3215654500000000  0.3977994600000000   0.3037709100000000  0.8215654500000000  0.1022005400000000   0.1962290900000000  0.6784345500000000  0.6022005400000000   0.5000000000000000  0.5781262700000001  0.2500000000000000   0.6834313800000000  0.4312771800000000  0.1135321500000000   0.6834313800000000  0.5687228200000001  0.6135321499999999   0.1834313800000000  0.0687228200000000  0.8864678500000001   0.8165686200000000  0.9312771800000000  0.1135321500000000   0.0000000000000000  0.9218737299999999  0.7500000000000000   0.8165686200000000  0.0687228200000000  0.6135321499999999   0.3165686200000000  0.5687228200000001  0.8864678500000001   0.5000000000000000  0.4218737300000000  0.7500000000000000   0.0000000000000000  0.0781262700000000  0.2500000000000000   0.1834313800000000  0.9312771800000000  0.3864678500000000   0.3165686200000000  0.4312771800000000  0.3864678500000000   0.7638919300000000  0.4322824000000000  0.2249632500000000   0.6586827700000000  0.7577981000000000  0.8820821000000000   0.9510129899999999  0.9825879500000000  0.1502534000000000   0.5508156000000000  0.0988759200000000  0.9044817300000000   0.1577337200000000  0.2043257900000000  0.9334375200000000   0.2361080700000000  0.5677175999999999  0.7750367499999999   0.1586827700000000  0.7422019000000000  0.1179179000000000   0.8955677900000000  0.8468909099999999  0.8016855000000001   0.3413172300000000  0.7577981000000000  0.6179179000000000   0.6577337200000000  0.7043257900000000  0.5665624800000000   0.5489870100000001  0.4825879500000000  0.1502534000000000   0.0508156000000000  0.4011240800000000  0.0955182700000000   0.2716655700000000  0.5244572500000000  0.4815029600000000   0.7361080700000000  0.9322824000000000  0.2249632500000000   0.1577337200000000  0.7956742100000000  0.4334375200000000   0.9510129899999999  0.0174120500000000  0.6502534000000000   0.2361080700000000  0.4322824000000000  0.2750367500000000   0.2283344300000000  0.9755427500000000  0.9815029600000000   0.3955677900000000  0.3468909100000000  0.6983144999999999   0.1044322100000000  0.8468909099999999  0.6983144999999999   0.0508156000000000  0.5988759200000000  0.5955182700000000   0.4510129900000000  0.4825879500000000  0.3497466000000000   0.7716655700000000  0.0244572500000000  0.0184970400000000   0.3413172300000000  0.2422019000000000  0.1179179000000000   0.4491844000000000  0.0988759200000000  0.5955182700000000   0.6586827700000000  0.2422019000000000  0.3820821000000000   0.7361080700000000  0.0677176000000000  0.7249632500000001   0.7716655700000000  0.9755427500000000  0.5184970400000000   0.8955677900000000  0.1531090900000000  0.3016855000000000   0.2638919300000000  0.9322824000000000  0.2750367500000000   0.6577337200000000  0.2956742100000000  0.0665624800000000   0.1586827700000000  0.2577981000000000  0.6179179000000000   0.4510129900000000  0.5174120500000000  0.8497466000000000   0.5508156000000000  0.9011240800000000  0.4044817300000000   0.7638919300000000  0.5677175999999999  0.7249632500000001   0.9491844000000000  0.4011240800000000  0.4044817300000000   0.3422662800000000  0.2956742100000000  0.4334375200000000   0.7283344300000000  0.5244572500000000  0.0184970400000000   0.6044322100000000  0.3468909100000000  0.8016855000000001   0.6044322100000000  0.6531090900000001  0.3016855000000000   0.0489870100000000  0.0174120500000000  0.8497466000000000   0.7283344300000000  0.4755427500000000  0.5184970400000000   0.8422662800000000  0.7956742100000000  0.0665624800000000   0.4491844000000000  0.9011240800000000  0.0955182700000000   0.2283344300000000  0.0244572500000000  0.4815029600000000   0.2716655700000000  0.4755427500000000  0.9815029600000000   0.3955677900000000  0.6531090900000001  0.1983145000000000   0.1044322100000000  0.1531090900000000  0.1983145000000000   0.2638919300000000  0.0677176000000000  0.7750367499999999   0.8413172300000000  0.2577981000000000  0.8820821000000000   0.3422662800000000  0.7043257900000000  0.9334375200000000   0.5489870100000001  0.5174120500000000  0.6502534000000000   0.9491844000000000  0.5988759200000000  0.9044817300000000   0.8413172300000000  0.7422019000000000  0.3820821000000000   0.0489870100000000  0.9825879500000000  0.3497466000000000   0.8422662800000000  0.2043257900000000  0.5665624800000000vasp-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     2 0.000 0.000 0.000