# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bf1d97f-a516-4e6b-894a-12561a8a589a/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 SbBrO / P2_1/c (14) / materials id 768372](https://mdr.nims.go.jp/datasets/58ec3543-ae18-46d1-aa36-4b3791b5c590)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</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 Sb Br O   1.0     8.2106635299999997    0.0000000000000000   -0.1335216800000000     0.0000000000000000   11.3204203700000008    0.0000000000000000    -2.1813507599999999    0.0000000000000000    9.1479036499999999 Sb Br O  12  12  12Direct   0.7128815600000000  0.4702041600000000  0.0681165400000000   0.0881685600000000  0.7387207600000000  0.1138227700000000   0.5085617400000000  0.8177803200000000  0.2334746100000000   0.4914382600000000  0.3177803200000000  0.2665253900000000   0.9118314400000000  0.2387207600000000  0.3861772300000000   0.2871184400000000  0.9702041600000000  0.4318834600000000   0.7128815600000000  0.0297958400000000  0.5681165400000000   0.0881685600000000  0.7612792400000000  0.6138227700000001   0.5085617400000000  0.6822196800000000  0.7334746100000000   0.4914382600000000  0.1822196800000000  0.7665253900000000   0.9118314400000000  0.2612792400000000  0.8861772300000000   0.2871184400000000  0.5297958400000000  0.9318834600000000   0.8866092800000001  0.1028869500000000  0.0828585700000000   0.3859854000000000  0.1313331700000000  0.1126706400000000   0.1087860200000000  0.3931592800000000  0.1641636600000000   0.8912139800000000  0.8931592800000000  0.3358363400000000   0.6140146000000000  0.6313331700000000  0.3873293600000000   0.1133907200000000  0.6028869500000000  0.4171414300000000   0.8866092800000001  0.3971130500000000  0.5828585700000000   0.3859854000000000  0.3686668300000000  0.6126706399999999   0.1087860200000000  0.1068407200000000  0.6641636600000000   0.8912139800000000  0.6068407200000000  0.8358363400000000   0.6140146000000000  0.8686668300000000  0.8873293600000000   0.1133907200000000  0.8971130500000000  0.9171414300000000   0.4741666300000000  0.4254664400000000  0.0879572700000000   0.2931736400000000  0.6565542300000000  0.0807299500000000   0.7297770200000000  0.3302547300000000  0.2398883900000000   0.2702229800000000  0.8302547300000001  0.2601116100000000   0.7068263600000000  0.1565542300000000  0.4192700500000000   0.5258333700000000  0.9254664400000000  0.4120427300000000   0.4741666300000000  0.0745335600000000  0.5879572700000000   0.2931736400000000  0.8434457700000000  0.5807299500000001   0.7297770200000000  0.1697452700000000  0.7398883900000000   0.2702229800000000  0.6697452699999999  0.7601116100000000   0.7068263600000000  0.3434457700000000  0.9192700499999999   0.5258333700000000  0.5745335600000000  0.9120427300000000vasp-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