# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c9c0086-5bcf-4972-9c02-96aa2a1fa6c6/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 Li2Ti6Zn3O16 / P2_1 (4) / materials id 773039](https://mdr.nims.go.jp/datasets/1d50810d-0dfc-40f5-904a-29207c3aa1ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</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 = 648.744200     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 Li Ti Zn O   1.0     8.3431766399999994    0.0000000000000000   -0.0113294600000000     0.0000000000000000    8.3567302199999993    0.0000000000000000    -0.0759875200000000    0.0000000000000000    8.3458521900000004 Li Ti Zn O   4  12   6  32Direct   0.2557953200000000  0.4920269900000000  0.4972707300000000   0.3741250100000000  0.6248062500000000  0.8753667000000001   0.6258749900000000  0.1248062500000000  0.1246333000000000   0.7442046800000000  0.9920269900000001  0.5027292700000000   0.8674218400000000  0.1351715800000000  0.8646970400000000   0.8778070800000000  0.8859844300000000  0.1417699400000000   0.8898162400000000  0.6274458600000000  0.3896053500000000   0.1101837600000000  0.1274458600000000  0.6103946499999999   0.1221929200000000  0.3859844300000000  0.8582300600000000   0.1325781600000000  0.6351715800000000  0.1353029600000000   0.3637337300000000  0.8603171100000000  0.6174722400000000   0.3748997500000000  0.1174184200000000  0.3689889700000000   0.3820981300000000  0.3752269400000000  0.1230705700000000   0.6179018700000001  0.8752269400000000  0.8769294300000000   0.6251002500000000  0.6174184200000000  0.6310110300000000   0.6362662700000000  0.3603171100000000  0.3825277600000000   0.7533048500000000  0.5018993899999999  0.0060779100000000   0.9982066300000000  0.7570689100000000  0.7564868100000000   0.0017933700000000  0.2570689100000000  0.2435131900000000   0.2466951500000000  0.0018993900000000  0.9939220900000000   0.4916936200000000  0.2477489200000000  0.7476468600000000   0.5083063799999998  0.7477489200000000  0.2523531400000000   0.8561952200000000  0.3937917100000000  0.3606990000000000   0.8583908900000000  0.6383653600000000  0.6108278899999999   0.8590673100000000  0.8911846000000000  0.8882968300000000   0.8638828900000000  0.8551399600000000  0.3563131600000000   0.8773767800000000  0.1089146800000000  0.1103108300000000   0.8901900100000000  0.6398044800000000  0.1371230100000000   0.8904501600000000  0.3574528300000000  0.8866354800000000   0.8918821600000000  0.1137136500000000  0.6416119900000000   0.1081178400000000  0.6137136500000000  0.3583880100000000   0.1095498400000000  0.8574528299999999  0.1133645200000000   0.1098099900000000  0.1398044800000000  0.8628769900000000   0.1226232200000000  0.6089146800000000  0.8896891700000000   0.1361171100000000  0.3551399600000000  0.6436868400000000   0.1409326900000000  0.3911846000000000  0.1117031700000000   0.1416091100000000  0.1383653600000000  0.3891721100000000   0.1438047800000000  0.8937917100000000  0.6393010000000000   0.3608439400000000  0.6119046400000000  0.1271362400000000   0.3597736600000000  0.3724288300000000  0.8933437700000000   0.3618474600000000  0.1102160000000000  0.6084954600000000   0.3715852100000000  0.1380426200000000  0.1395679300000000   0.3877009400000000  0.8918676400000000  0.3893313800000000   0.3917432600000000  0.3583472100000000  0.3570301200000000   0.3901370800000000  0.6415323700000000  0.6241107299999999   0.3918820700000000  0.8771605099999999  0.8616754600000001   0.6081179299999999  0.3771605100000000  0.1383245400000000   0.6098629200000000  0.1415323700000000  0.3758892700000000   0.6082567400000001  0.8583472100000000  0.6429698800000000   0.6122990600000000  0.3918676400000000  0.6106686200000000   0.6284147900000000  0.6380426200000000  0.8604320700000000   0.6381525400000000  0.6102160000000000  0.3915045400000000   0.6402263400000000  0.8724288300000000  0.1066562300000000   0.6391560600000000  0.1119046400000000  0.8728637600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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