# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ae7435b-c472-4dcf-aa18-8df93de3bc0f/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 K8Al2O7 / P2_1/c (14) / materials id 778430](https://mdr.nims.go.jp/datasets/607e3c52-b002-4888-9f61-90954b1e856c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al O   1.0     9.5064570100000001    0.0000000000000000    0.0680370600000000     0.0000000000000000   12.2089045100000000    0.0000000000000000    -3.3781981399999998    0.0000000000000000   10.5188179999999996 K Al O  32   8  28Direct   0.8877359400000000  0.4708889000000000  0.0811132800000000   0.9141589200000000  0.4599228700000000  0.3595512000000000   0.9041905400000000  0.7387387599999999  0.4713024000000000   0.8877359400000000  0.0291111000000000  0.5811132800000001   0.7573696800000000  0.9363199700000000  0.2966022100000000   0.9141589200000000  0.0400771300000000  0.8595512000000000   0.7041237300000001  0.2463283000000000  0.4322934100000000   0.9041905400000000  0.7612612400000001  0.9713024000000000   0.5728406800000000  0.4648432600000000  0.1417435200000000   0.6668198900000000  0.5159728600000000  0.4930284100000000   0.7573696800000000  0.5636800300000000  0.7966022100000000   0.4952519300000000  0.2301097000000000  0.1315013800000000   0.7041237300000001  0.2536717000000000  0.9322934100000000   0.5047480700000000  0.7301097000000000  0.3684986200000000   0.5728406800000000  0.0351567400000000  0.6417435200000000   0.3331801100000000  0.0159728600000000  0.0069715900000000   0.6668198900000000  0.9840271400000000  0.9930284100000000   0.4271593200000000  0.9648432600000000  0.3582564800000000   0.4952519300000000  0.2698903000000000  0.6315013800000000   0.2958762700000000  0.7463283000000001  0.0677065900000000   0.5047480700000000  0.7698903000000000  0.8684986200000000   0.2426303200000000  0.4363199700000000  0.2033977900000000   0.3331801100000000  0.4840271400000000  0.5069715900000000   0.4271593200000000  0.5351567400000000  0.8582564800000000   0.0958094600000000  0.2387387600000000  0.0286976000000000   0.2958762700000000  0.7536716999999999  0.5677065900000000   0.0858410800000000  0.9599228700000000  0.1404488000000000   0.2426303200000000  0.0636800300000000  0.7033977900000000   0.1122640600000000  0.9708889000000001  0.4188867200000000   0.0958094600000000  0.2612612400000000  0.5286976000000000   0.0858410800000000  0.5400771300000000  0.6404487999999999   0.1122640600000000  0.5291110999999999  0.9188867200000000   0.9104610900000000  0.1966804700000000  0.2326043000000000   0.9104610900000000  0.3033195300000000  0.7326043000000000   0.7127325799999999  0.7029420300000000  0.1621441800000000   0.7127325799999999  0.7970579700000000  0.6621441800000001   0.2872674200000000  0.2029420300000000  0.3378558200000000   0.2872674200000000  0.2970579700000000  0.8378558200000000   0.0895389100000000  0.6966804700000000  0.2673957000000000   0.0895389100000000  0.8033195300000000  0.7673957000000000   0.8846335400000001  0.1125011600000000  0.0931956100000000   0.9017627000000000  0.7600678000000000  0.2195910800000000   0.8956012700000000  0.1193589800000000  0.3659211300000000   0.8846335400000001  0.3874988400000000  0.5931956100000000   0.7786501500000000  0.3074289900000000  0.1962856700000000   0.9017627000000000  0.7399321999999999  0.7195910800000000   0.8956012700000000  0.3806410200000000  0.8659211300000000   0.6923365200000000  0.6188926500000000  0.2902867700000000   0.7786501500000000  0.1925710100000000  0.6962856700000000   0.5850527000000000  0.8181690699999999  0.1239980400000000   0.6823905500000000  0.8787352800000000  0.5202743599999999   0.6923365200000000  0.8811073500000000  0.7902867700000000   0.5850527000000000  0.6818309300000001  0.6239980400000000   0.3176094500000000  0.3787352800000000  0.9797256400000000   0.6823905500000000  0.6212647200000000  0.0202743600000000   0.4149473000000000  0.3181690700000000  0.3760019600000000   0.3076634800000000  0.1188926500000000  0.2097132300000000   0.3176094500000000  0.1212647200000000  0.4797256400000000   0.4149473000000000  0.1818309300000000  0.8760019600000000   0.2213498500000000  0.8074289900000000  0.3037143300000000   0.3076634800000000  0.3811073500000000  0.7097132300000000   0.1043987300000000  0.6193589800000000  0.1340788700000000   0.0982373000000000  0.2600678000000000  0.2804089200000000   0.2213498500000000  0.6925710100000000  0.8037143300000000   0.1153664600000000  0.6125011600000000  0.4068043900000000   0.1043987300000000  0.8806410200000000  0.6340788700000000   0.0982373000000000  0.2399322000000000  0.7804089200000000   0.1153664600000000  0.8874988400000000  0.9068043900000000vasp-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