# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81c43cc2-94a6-4ab3-a68f-e8b685196d76/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 K2B6H2O11 / P2_1/c (14) / materials id 558951](https://mdr.nims.go.jp/datasets/f14d9513-bb18-49bc-8b89-6dd896a6c74a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  44</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 B H O   1.0     9.0439848900000008    0.0000000000000000   -0.0419150400000000     0.0000000000000000    6.6619171200000000    0.0000000000000000    -8.4694419300000003    0.0000000000000000   15.9946498399999992 K B H O   8  24   8  44Direct   0.8806734300000000  0.8409066300000000  0.3689469600000000   0.3297301600000000  0.5797015300000000  0.8434840900000000   0.6702698400000000  0.4202984700000000  0.1565159100000000   0.8806734300000000  0.6590933700000000  0.8689469599999999   0.1193265700000000  0.1590933700000000  0.6310530400000001   0.6702698400000000  0.0797015300000000  0.6565159100000000   0.1193265700000000  0.3409066300000000  0.1310530400000000   0.3297301600000000  0.9202984700000000  0.3434840900000000   0.4838774500000000  0.8986260200000000  0.1640982200000000   0.7581127100000000  0.6830929700000000  0.0174796900000000   0.0634615400000000  0.2090549200000000  0.8354345700000000   0.2294765900000000  0.5352682100000000  0.4469797400000000   0.7909912400000000  0.1757407400000000  0.8543205899999999   0.2418872900000000  0.3169070300000000  0.9825203100000000   0.7705234100000000  0.4647317900000000  0.5530202600000000   0.5161225500000000  0.1013739800000000  0.8359017800000000   0.7909912400000000  0.3242592600000000  0.3543205900000000   0.2090087600000000  0.6757407400000000  0.6456794100000001   0.2090087600000000  0.8242592600000000  0.1456794100000000   0.5161225500000000  0.3986260200000000  0.3359017800000000   0.9365384600000000  0.7090549200000000  0.6645654300000000   0.3018045800000000  0.6734287800000001  0.0482844900000000   0.6981954200000000  0.1734287800000000  0.4517155100000000   0.0634615400000000  0.2909450800000000  0.3354345700000000   0.7705234100000000  0.0352682100000000  0.0530202600000000   0.2418872900000000  0.1830929700000000  0.4825203100000000   0.7581127100000000  0.8169070300000000  0.5174796900000000   0.4838774500000000  0.6013739800000000  0.6640982200000001   0.6981954200000000  0.3265712200000000  0.9517155100000000   0.2294765900000000  0.9647317900000000  0.9469797400000000   0.9365384600000000  0.7909450800000000  0.1645654300000000   0.3018045800000000  0.8265712199999999  0.5482844900000000   0.9795305200000000  0.3650742500000000  0.7241889500000001   0.0204694800000000  0.8650742499999999  0.7758110499999999   0.7081250100000001  0.9781939300000000  0.1822616600000000   0.7081250100000001  0.5218060700000000  0.6822616600000000   0.0204694800000000  0.6349257500000001  0.2758110500000000   0.9795305200000000  0.1349257500000000  0.2241889500000000   0.2918749900000000  0.4781939300000000  0.3177383400000000   0.2918749900000000  0.0218060700000000  0.8177383400000000   0.1756910300000000  0.7917106700000001  0.5773745900000000   0.8243089700000000  0.2082893300000000  0.4226254100000000   0.3200408400000000  0.4544018500000000  0.0445515900000000   0.3698386300000000  0.9937476400000000  0.7939130400000000   0.8344464500000000  0.9804694400000000  0.1365578400000000   0.1756910300000000  0.7082893299999999  0.0773745900000000   0.2712716700000000  0.1140360500000000  0.0071209800000000   0.2440193100000000  0.7340610000000001  0.4650422000000000   0.6301613699999999  0.4937476400000000  0.7060869599999999   0.3580356100000000  0.5642581799999999  0.6857204600000000   0.2440193100000000  0.7659390000000000  0.9650422000000000   0.8611704700000000  0.8650439900000000  0.5991567900000000   0.9340390300000000  0.7666021700000000  0.7406807700000000   0.8243089700000000  0.2917106700000000  0.9226254100000000   0.4668703800000000  0.7545621200000000  0.1071759400000000   0.2712716700000000  0.3859639500000000  0.5071209800000001   0.8936979000000000  0.1560969600000000  0.8194855000000000   0.1063021000000000  0.6560969600000000  0.6805145000000000   0.6799591600000000  0.9544018500000000  0.4554484100000000   0.0659609700000000  0.2666021700000000  0.7593192300000000   0.0659609700000000  0.2333978300000000  0.2593192300000000   0.8344464500000000  0.5195305600000000  0.6365578400000000   0.6799591600000000  0.5455981500000000  0.9554484100000000   0.5331296200000000  0.2454378800000000  0.8928240600000000   0.4668703800000000  0.7454378800000000  0.6071759400000001   0.1063021000000000  0.8439030400000000  0.1805145000000000   0.6419643900000001  0.0642581800000000  0.8142795400000000   0.9340390300000000  0.7333978299999999  0.2406807700000000   0.6301613699999999  0.0062523600000000  0.2060869600000000   0.3698386300000000  0.5062523600000000  0.2939130400000000   0.8936979000000000  0.3439030400000000  0.3194855000000000   0.1655535500000000  0.0195305600000000  0.8634421600000000   0.8611704700000000  0.6349560100000000  0.0991567900000000   0.7559806900000000  0.2340610000000000  0.0349578000000000   0.6419643900000001  0.4357418200000000  0.3142795400000000   0.3580356100000000  0.9357418200000001  0.1857204600000000   0.7559806900000000  0.2659390000000000  0.5349577999999999   0.3200408400000000  0.0455981500000000  0.5445515900000000   0.7287283300000000  0.8859639500000001  0.9928790199999999   0.7287283300000000  0.6140360499999999  0.4928790200000000   0.1388295300000000  0.1349560100000000  0.4008432100000000   0.5331296200000000  0.2545621200000000  0.3928240600000000   0.1388295300000000  0.3650439900000000  0.9008432100000000   0.1655535500000000  0.4804694400000000  0.3634421600000000vasp-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     1 0.000 0.000 0.000