# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7143f7c2-9fee-4ae2-852e-cdc9a673b033/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 Bi(PO3)3 / P2_1/c (14) / materials id 27135](https://mdr.nims.go.jp/datasets/939c6353-c800-4376-a689-af9e209ff89c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O P Bi   1.0     7.2051112499999999    0.0000000000000000   -0.0343999500000000     0.0000000000000000    6.9356555200000001    0.0000000000000000    -0.8094733400000000    0.0000000000000000   13.7034690500000007 O P Bi  36  12   4Direct   0.5662303799999999  0.6548925700000000  0.5944249900000000   0.4337696200000000  0.1548925700000000  0.9055750100000000   0.4337696200000000  0.3451074300000000  0.4055750100000000   0.5662303799999999  0.8451074300000000  0.0944249900000000   0.9099819900000000  0.6059249200000000  0.5702873800000000   0.0900180100000000  0.1059249200000000  0.9297126200000000   0.0900180100000000  0.3940750800000000  0.4297126200000000   0.9099819900000000  0.8940750800000000  0.0702873800000000   0.2035798400000000  0.9631556400000000  0.5884170300000000   0.7964201600000000  0.4631556400000000  0.9115829700000000   0.7964201600000000  0.0368443600000000  0.4115829700000000   0.2035798400000000  0.5368443600000000  0.0884170300000000   0.7041961900000000  0.8137314400000000  0.8697873100000000   0.2958038100000000  0.3137314400000000  0.6302126900000000   0.2958038100000000  0.1862685600000000  0.1302126900000000   0.7041961900000000  0.6862685600000000  0.3697873100000000   0.2128536100000000  0.8233286900000000  0.2290665800000000   0.7871463900000000  0.3233286900000000  0.2709334200000000   0.7871463900000000  0.1766713100000000  0.7709334200000000   0.2128536100000000  0.6766713100000000  0.7290665800000000   0.8012943800000000  0.9149592400000000  0.2387641100000000   0.1987056200000000  0.4149592400000000  0.2612358900000000   0.1987056200000000  0.0850407600000000  0.7612358900000000   0.8012943800000000  0.5850407600000000  0.7387641100000000   0.2873383500000000  0.7676442999999999  0.4105509400000000   0.7126616500000000  0.2676443000000000  0.0894490600000000   0.7126616500000000  0.2323557000000000  0.5894490600000000   0.2873383500000000  0.7323557000000001  0.9105509400000000   0.5013038500000000  0.9712486900000000  0.3106442500000000   0.4986961500000000  0.4712486900000000  0.1893557500000000   0.4986961500000000  0.0287513100000000  0.6893557500000000   0.5013038500000000  0.5287513100000000  0.8106442500000000   0.8089342400000000  0.5962373700000000  0.1533835300000000   0.1910657600000000  0.0962373700000000  0.3466164700000000   0.1910657600000000  0.4037626300000000  0.8466164700000001   0.8089342400000000  0.9037626300000000  0.6533835299999999   0.7628101899999999  0.6828491100000000  0.6342832199999999   0.2371898100000000  0.1828491100000000  0.8657167800000000   0.2371898100000000  0.3171508900000000  0.3657167800000000   0.7628101899999999  0.8171508900000000  0.1342832200000000   0.7069648200000000  0.6064239400000000  0.8414287000000000   0.2930351800000000  0.1064239400000000  0.6585713000000000   0.2930351800000000  0.3935760600000000  0.1585713000000000   0.7069648200000000  0.8935760600000000  0.3414287000000000   0.2944337800000000  0.6018140500000000  0.8250690199999999   0.7055662200000000  0.1018140500000000  0.6749309800000001   0.7055662200000000  0.3981859500000000  0.1749309800000000   0.2944337800000000  0.8981859500000000  0.3250690200000000   0.2400683900000000  0.6325033000000000  0.5670701300000001   0.7599316100000000  0.1325033000000000  0.9329298699999999   0.7599316100000000  0.3674967000000000  0.4329298700000000   0.2400683900000000  0.8674967000000000  0.0670701300000000vasp-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     3     3     1 0.000 0.000 0.000