# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19aa86dc-46da-4bfa-93ea-bcc847a32626/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 Lu2Te4O11 / C2/c (15) / materials id 542676](https://mdr.nims.go.jp/datasets/ce80adb2-0bd0-4614-88f8-e8e86bb795d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 Lu Te O   1.0    12.1267968199999991    0.0000000000000000   -0.1023116800000000     0.0000000000000000    5.0208975100000002    0.0000000000000000    -4.3497818600000002    0.0000000000000000   15.1704135600000001 Lu Te O   8  16  44Direct   0.6196176600000001  0.7509794000000000  0.0362258000000000   0.8803823400000000  0.2509794000000000  0.4637742000000000   0.3803823400000000  0.2490206000000000  0.9637742000000000   0.1196176600000000  0.7490205999999999  0.5362258000000000   0.1196176600000000  0.2509794000000000  0.0362258000000000   0.3803823400000000  0.7509794000000000  0.4637742000000000   0.8803823400000000  0.7490205999999999  0.9637742000000000   0.6196176600000001  0.2490206000000000  0.5362258000000000   0.1222253800000000  0.2847063400000000  0.3721371800000000   0.8777746200000001  0.2847063400000000  0.1278628200000000   0.8777746200000001  0.7152936599999999  0.6278628200000000   0.1222253800000000  0.7152936599999999  0.8721371800000000   0.6263173000000000  0.2203517700000000  0.2004156200000000   0.8736827000000000  0.7203517699999999  0.2995843800000000   0.3736827000000000  0.7796482300000001  0.7995843800000000   0.1263173000000000  0.2796482300000000  0.7004156200000000   0.6222253799999999  0.7847063400000001  0.3721371800000000   0.3777746200000000  0.7847063400000001  0.1278628200000000   0.3777746200000000  0.2152936600000000  0.6278628200000000   0.6222253799999999  0.2152936600000000  0.8721371800000000   0.1263173000000000  0.7203517699999999  0.2004156200000000   0.3736827000000000  0.2203517700000000  0.2995843800000000   0.8736827000000000  0.2796482300000000  0.7995843800000000   0.6263173000000000  0.7796482300000001  0.7004156200000000   0.7523244000000000  0.5600473500000001  0.3710238000000000   0.7476756000000000  0.0600473500000000  0.1289762000000000   0.2476756000000000  0.4399526500000000  0.6289762000000000   0.2523244000000000  0.9399526499999999  0.8710238000000000   0.2083392400000000  0.5493399100000000  0.4485214100000000   0.7916607600000000  0.5493399100000000  0.0514785900000000   0.7916607600000000  0.4506600900000000  0.5514785900000000   0.2083392400000000  0.4506600900000000  0.9485214100000000   0.0665929900000000  0.1016822100000000  0.4557796300000000   0.9334070100000000  0.1016822100000000  0.0442203700000000   0.9334070100000000  0.8983177900000000  0.5442203700000000   0.0665929900000000  0.8983177900000000  0.9557796300000000   0.9768167500000000  0.5730538000000001  0.4062681500000000   0.0231832500000000  0.5730538000000001  0.0937318500000000   0.0231832500000000  0.4269462000000000  0.5937318499999999   0.9768167500000000  0.4269462000000000  0.9062681500000001   0.8473585400000000  0.0663172000000000  0.3322853000000000   0.6526414600000000  0.5663172000000001  0.1677147000000000   0.1526414600000000  0.9336828000000000  0.6677147000000000   0.3473585400000000  0.4336828000000000  0.8322853000000000   0.0000000000000000  0.8654676299999999  0.2500000000000000   0.0000000000000000  0.1345323700000000  0.7500000000000000   0.2523244000000000  0.0600473500000000  0.3710238000000000   0.2476756000000000  0.5600473500000001  0.1289762000000000   0.7476756000000000  0.9399526499999999  0.6289762000000000   0.7523244000000000  0.4399526500000000  0.8710238000000000   0.7083392399999999  0.0493399100000000  0.4485214100000000   0.2916607600000000  0.0493399100000000  0.0514785900000000   0.2916607600000000  0.9506600900000000  0.5514785900000000   0.7083392399999999  0.9506600900000000  0.9485214100000000   0.5665929900000000  0.6016822100000000  0.4557796300000000   0.4334070100000000  0.6016822100000000  0.0442203700000000   0.4334070100000000  0.3983177900000000  0.5442203700000000   0.5665929900000000  0.3983177900000000  0.9557796300000000   0.4768167500000000  0.0730538000000000  0.4062681500000000   0.5231832500000000  0.0730538000000000  0.0937318500000000   0.5231832500000000  0.9269461999999999  0.5937318499999999   0.4768167500000000  0.9269461999999999  0.9062681500000001   0.3473585400000000  0.5663172000000001  0.3322853000000000   0.1526414600000000  0.0663172000000000  0.1677147000000000   0.6526414600000000  0.4336828000000000  0.6677147000000000   0.8473585400000000  0.9336828000000000  0.8322853000000000   0.5000000000000000  0.3654676300000000  0.2500000000000000   0.5000000000000000  0.6345323700000001  0.7500000000000000vasp-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