# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d6c3807-294d-44b8-9daa-b8a513e6d5e5/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 Li7Zr3Nb(TeO6)4 / R3 (146) / materials id 766103](https://mdr.nims.go.jp/datasets/dcc2325d-046a-41c6-8131-ec3ca50462f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   9</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   3</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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 Zr Nb Te O   1.0     5.1671144699999996   -0.0000000300000000    0.0000000000000000    -2.5835572099999999    4.4748523999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.1334031100000033 Li Zr Nb Te O  21   9   3  12  72Direct   0.3333333300000000  0.6666666700000000  0.1142529700000000   0.6666666700000000  0.3333333300000000  0.2802842600000000   0.6666666700000000  0.3333333300000000  0.0308782900000000   0.0000000000000000  0.0000000000000000  0.3195796600000000   0.0000000000000000  0.0000000000000000  0.1966870700000000   0.0000000000000000  0.0000000000000000  0.0699838100000000   0.3333333300000000  0.6666666700000000  0.2342290100000000   0.0000000000000000  0.0000000000000000  0.4475863000000000   0.3333333300000000  0.6666666700000000  0.6136175900000000   0.3333333300000000  0.6666666700000000  0.3642116200000000   0.6666666700000000  0.3333333300000000  0.6529130000000001   0.6666666700000000  0.3333333300000000  0.5300203999999999   0.6666666700000000  0.3333333300000000  0.4033171400000000   0.0000000000000000  0.0000000000000000  0.5675623400000001   0.6666666700000000  0.3333333300000000  0.7809196400000000   0.0000000000000000  0.0000000000000000  0.9469509200000000   0.0000000000000000  0.0000000000000000  0.6975449600000000   0.3333333300000000  0.6666666700000000  0.9862463299999999   0.3333333300000000  0.6666666700000000  0.8633537400000000   0.3333333300000000  0.6666666700000000  0.7366504700000001   0.6666666700000000  0.3333333300000000  0.9008956700000000   0.0000000000000000  0.0000000000000000  0.0007642100000000   0.6666666700000000  0.3333333300000000  0.0848038500000000   0.0000000000000000  0.0000000000000000  0.2503622100000000   0.6666666700000000  0.3333333300000000  0.3340975400000000   0.3333333300000000  0.6666666700000000  0.4181371800000000   0.6666666700000000  0.3333333300000000  0.5836955400000000   0.3333333300000000  0.6666666700000000  0.6674308700000000   0.0000000000000000  0.0000000000000000  0.7514705100000000   0.3333333300000000  0.6666666700000000  0.9170288800000000   0.3333333300000000  0.6666666700000000  0.1664558600000000   0.0000000000000000  0.0000000000000000  0.4997891900000000   0.6666666700000000  0.3333333300000000  0.8331225200000000   0.3333333300000000  0.6666666700000000  0.0417295900000000   0.6666666700000000  0.3333333300000000  0.2070298500000000   0.0000000000000000  0.0000000000000000  0.1255270200000000   0.3333333300000000  0.6666666700000000  0.2910904300000000   0.0000000000000000  0.0000000000000000  0.3750629200000000   0.3333333300000000  0.6666666700000000  0.5403631800000002   0.6666666700000000  0.3333333300000000  0.4588603600000000   0.0000000000000000  0.0000000000000000  0.6244237600000000   0.6666666700000000  0.3333333300000000  0.7083962600000000   0.0000000000000000  0.0000000000000000  0.8736965200000000   0.3333333300000000  0.6666666700000000  0.7921936900000000   0.6666666700000000  0.3333333300000000  0.9577570900000000   0.9784902900000000  0.2850856700000000  0.1040016300000000   0.0465215000000000  0.3596018500000000  0.0201498600000000   0.6403981500000000  0.6869196399999999  0.0201498600000000   0.9911141800000000  0.3686477600000000  0.1865868300000000   0.0035742200000000  0.6300713200000000  0.3098915200000000   0.0036212100000000  0.6297732000000000  0.0605294200000000   0.6640472100000000  0.9375875600000000  0.1445160200000000   0.0624124400000000  0.7264596300000000  0.1445160200000000   0.6261519799999999  0.9963787900000000  0.0605294200000000   0.9560400800000000  0.6637342600000000  0.2258876100000000   0.3130803600000000  0.9534785000000000  0.0201498600000000   0.3138271200000000  0.9541607300000000  0.2695656000000000   0.3775335900000000  0.0088858200000000  0.1865868300000000   0.3065954100000000  0.0215097100000000  0.1040016300000000   0.3362657400000000  0.2923058100000000  0.2258876100000000   0.3702268000000000  0.3738480200000000  0.0605294200000000   0.3699286800000000  0.3735028900000000  0.3098915200000000   0.2735403700000000  0.3359527900000000  0.1445160200000000   0.6313522400000000  0.6224664100000000  0.1865868300000000   0.7149143300000000  0.6934045900000000  0.1040016300000000   0.0458392700000000  0.3596663800000000  0.2695656000000000   0.6403336200000000  0.6861728800000000  0.2695656000000000   0.7076941900000000  0.0439599200000000  0.2258876100000000   0.6264971100000001  0.9964257800000000  0.3098915200000000   0.6451569600000000  0.6184190100000000  0.4373349600000000   0.7131881700000000  0.6929351900000000  0.3534832000000000   0.3070648100000000  0.0202529700000000  0.3534832000000000   0.6577808400000000  0.7019811000000000  0.5199201700000000   0.6702408900000000  0.9634046500000000  0.6432248500000000   0.6702878800000001  0.9631065400000000  0.3938627500000000   0.3307138700000000  0.2709208900000000  0.4778493600000000   0.7290791100000000  0.0597929700000000  0.4778493600000000   0.2928186500000000  0.3297121200000000  0.3938627500000000   0.6227067500000000  0.9970676000000001  0.5592209400000000   0.9797470300000000  0.2868118300000000  0.3534832000000000   0.9804937900000000  0.2874940600000000  0.6028989300000001   0.0442002600000000  0.3422191600000000  0.5199201700000000   0.9732620700000000  0.3548430400000000  0.4373349600000000   0.0029324000000000  0.6256391400000000  0.5592209400000000   0.0368934600000000  0.7071813499999999  0.3938627500000000   0.0365953500000000  0.7068362200000000  0.6432248500000000   0.9402070300000001  0.6692861299999999  0.4778493600000000   0.2980189000000000  0.9557997400000000  0.5199201700000000   0.3815809900000000  0.0267379300000000  0.4373349600000000   0.7125059400000000  0.6929997100000000  0.6028989300000001   0.3070002900000000  0.0195062100000000  0.6028989300000001   0.3743608600000000  0.3772932500000000  0.5592209400000000   0.2931637800000000  0.3297591100000000  0.6432248500000000   0.3118236200000000  0.9517523400000000  0.7706683000000000   0.3798548400000000  0.0262685200000000  0.6868165300000000   0.9737314800000000  0.3535863100000000  0.6868165300000000   0.3244475100000000  0.0353144300000000  0.8532535000000000   0.3369075500000000  0.2967379900000000  0.9765581900000000   0.3369545500000000  0.2964398700000000  0.7271960900000001   0.9973805400000000  0.6042542300000000  0.8111826900000000   0.3957457700000000  0.3931263000000000  0.8111826900000000   0.9594853100000000  0.6630454500000000  0.7271960900000001   0.2893734100000000  0.3304009300000000  0.8925542800000000   0.6464136899999999  0.6201451600000000  0.6868165300000000   0.6471604500000000  0.6208273900000000  0.9362322700000000   0.7108669200000000  0.6755524900000001  0.8532535000000000   0.6399287400000000  0.6881763800000000  0.7706683000000000   0.6695990700000001  0.9589724700000000  0.8925542800000000   0.7035601300000001  0.0405146900000000  0.7271960900000001   0.7032620100000000  0.0401695600000000  0.9765581900000000   0.6068737000000000  0.0026194600000000  0.8111826900000000   0.9646855700000000  0.2891330800000000  0.8532535000000000   0.0482476600000000  0.3600712600000000  0.7706683000000000   0.3791726100000000  0.0263330400000000  0.9362322700000000   0.9736669600000000  0.3528395500000000  0.9362322700000000   0.0410275300000000  0.7106265899999999  0.8925542800000000   0.9598304400000000  0.6630924499999999  0.9765581900000000vasp-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     4     4     1 0.000 0.000 0.000