# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/751c39d3-ea4b-40d1-8133-6dd3338be1d5/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 Y2Te4O11 / C2/c (15) / materials id 684017](https://mdr.nims.go.jp/datasets/79ed5c6d-6044-4cad-bc9b-13d425455c01)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  88</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 Y Te O   1.0    12.2784387800000001    0.0000000000000000   -0.0849216500000000     0.0000000000000000    5.0894782999999997    0.0000000000000000    -4.3447537100000000    0.0000000000000000   15.3527405399999992 Y Te O   8  16  44Direct   0.3807513300000000  0.2482402300000000  0.4630795800000000   0.1192486700000000  0.7482402300000000  0.0369204200000000   0.8807513300000001  0.2517597700000000  0.9630795800000000   0.6192486699999999  0.7517597700000000  0.5369204200000000   0.8807513300000001  0.7482402300000000  0.4630795800000000   0.6192486699999999  0.2482402300000000  0.0369204200000000   0.3807513300000000  0.7517597700000000  0.9630795800000000   0.1192486700000000  0.2517597700000000  0.5369204200000000   0.1238318600000000  0.2843311700000000  0.8712833300000000   0.8746380200000000  0.7220008800000000  0.7982989200000000   0.6253619800000000  0.2220008800000000  0.7017010800000000   0.8761681400000000  0.2843311700000000  0.6287166700000000   0.1238318600000000  0.7156688300000000  0.3712833300000000   0.3746380200000000  0.7779991200000000  0.2982989200000000   0.8761681400000000  0.7156688300000000  0.1287166700000000   0.1253619800000000  0.2779991200000000  0.2017010800000000   0.6238318600000000  0.7843311700000000  0.8712833300000000   0.3746380200000000  0.2220008800000000  0.7982989200000000   0.1253619800000000  0.7220008800000000  0.7017010800000000   0.3761681400000000  0.7843311700000000  0.6287166700000000   0.6238318600000000  0.2156688300000000  0.3712833300000000   0.8746380200000000  0.2779991200000000  0.2982989200000000   0.3761681400000000  0.2156688300000000  0.1287166700000000   0.6253619800000000  0.7779991200000000  0.2017010800000000   0.0000000000000000  0.8639093300000000  0.7500000000000000   0.0677441600000000  0.1074033800000000  0.9543808000000000   0.6523907099999999  0.5627961900000000  0.6699625000000000   0.2517750000000000  0.9362949100000000  0.3700115200000000   0.9322558400000001  0.8925966200000000  0.0456192000000000   0.1523907100000000  0.9372038100000000  0.1699625000000000   0.0000000000000000  0.1360906700000000  0.2500000000000000   0.3476092900000000  0.4372038100000000  0.3300375000000000   0.7482249999999999  0.0637050900000000  0.6299884800000000   0.0677441600000000  0.8925966200000000  0.4543808000000000   0.7921705400000000  0.5453891100000000  0.5531908400000001   0.2482250000000000  0.4362949100000000  0.1299884800000000   0.0238959200000000  0.4221890300000000  0.0969536800000000   0.2078294600000000  0.4546108900000000  0.4468091600000000   0.7517750000000000  0.5637050900000000  0.8700115200000000   0.2078294600000000  0.5453891100000000  0.9468091600000000   0.7921705400000000  0.4546108900000000  0.0531908400000000   0.8476092900000000  0.0627961900000000  0.8300375000000000   0.0238959200000000  0.5778109700000000  0.5969536799999999   0.9761040800000000  0.5778109700000000  0.9030463200000000   0.9322558400000001  0.1074033800000000  0.5456192000000000   0.9761040800000000  0.4221890300000000  0.4030463200000000   0.5000000000000000  0.3639093300000000  0.7500000000000000   0.5677441599999999  0.6074033800000000  0.9543808000000000   0.1523907100000000  0.0627961900000000  0.6699625000000000   0.7517750000000000  0.4362949100000000  0.3700115200000000   0.4322558400000000  0.3925966200000000  0.0456192000000000   0.6523907099999999  0.4372038100000000  0.1699625000000000   0.5000000000000000  0.6360906700000000  0.2500000000000000   0.8476092900000000  0.9372038100000000  0.3300375000000000   0.2482250000000000  0.5637050900000000  0.6299884800000000   0.5677441599999999  0.3925966200000000  0.4543808000000000   0.2921705400000000  0.0453891100000000  0.5531908400000001   0.7482249999999999  0.9362949100000000  0.1299884800000000   0.5238959200000000  0.9221890300000000  0.0969536800000000   0.7078294600000000  0.9546108900000000  0.4468091600000000   0.2517750000000000  0.0637050900000000  0.8700115200000000   0.7078294600000000  0.0453891100000000  0.9468091600000000   0.2921705400000000  0.9546108900000000  0.0531908400000000   0.3476092900000000  0.5627961900000000  0.8300375000000000   0.5238959200000000  0.0778109700000000  0.5969536799999999   0.4761040800000000  0.0778109700000000  0.9030463200000000   0.4322558400000000  0.6074033800000000  0.5456192000000000   0.4761040800000000  0.9221890300000000  0.4030463200000000vasp-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     4     1 0.000 0.000 0.000