# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8437d288-06a3-4f9d-95ce-e068bb03b080/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 Er2Sb2O7 / P3_121 (152) / materials id 772137](https://mdr.nims.go.jp/datasets/85cac78e-7183-4bab-9114-f998d453af59)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  42</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 Er Sb O   1.0     7.4120874199999998    0.0000000000000000    0.0000000000000000    -3.7060436900000000    6.4190560000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.2192493400000011 Er Sb O  12  12  42Direct   0.1693942500000000  0.1693942500000000  0.0000000000000000   0.1645118900000000  0.1645118900000000  0.5000000000000000   0.4970186000000000  0.3168229700000000  0.6548532800000000   0.0000000000000000  0.8306057500000000  0.6666666700000000   0.6831770300000000  0.1801956300000000  0.9881866100000000   0.0000000000000000  0.8354881100000000  0.1666666700000000   0.8198043699999999  0.5029814000000000  0.3215199500000000   0.1801956300000000  0.6831770300000000  0.0118133900000000   0.5029814000000000  0.8198043699999999  0.6784800500000000   0.3168229700000000  0.4970186000000000  0.3451467200000000   0.8354881100000000  0.0000000000000000  0.8333333300000000   0.8306057500000000  0.0000000000000000  0.3333333300000000   0.6733514100000000  0.6733514100000000  0.5000000000000000   0.6942956800000000  0.6942956800000000  0.0000000000000000   0.4987845100000000  0.3326525900000000  0.1656381800000000   0.6673474100000000  0.1661319400000000  0.4989715100000000   0.8338680600000000  0.5012154900000000  0.8323048399999999   0.3057043200000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.3266485900000000  0.1666666700000000   0.3266485900000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.3057043200000000  0.6666666700000000   0.1661319400000000  0.6673474100000000  0.5010284899999999   0.5012154900000000  0.8338680600000000  0.1676951600000000   0.3326525900000000  0.4987845100000000  0.8343618200000000   0.1646185200000000  0.1477702200000000  0.3821977900000000   0.1889975300000000  0.1972952400000000  0.8631511000000001   0.4498352000000000  0.3444112700000000  0.2734002000000000   0.6160257600000000  0.5647955499999999  0.8616947600000000   0.3345282900000000  0.0069835200000000  0.7099838400000000   0.5407084000000000  0.3068219000000000  0.0599041600000000   0.6724552200000000  0.6654717100000000  0.3766505100000000   0.5161336500000000  0.3164556800000000  0.5280661700000000   0.4352044500000000  0.0512302200000000  0.1950280900000000   0.6931781000000000  0.2338864900000000  0.3932374900000000   0.6835443200000000  0.1996779600000000  0.8613995100000000   0.8945760800000000  0.5501648000000000  0.9400668599999999   0.9831517200000000  0.8353814800000000  0.0488644500000000   0.8003220400000000  0.4838663500000000  0.1947328400000000   0.0082977000000000  0.8110024700000000  0.5298177700000000   0.0168482800000000  0.8522297800000000  0.2844688800000000   0.7661135100000001  0.4592916000000000  0.7265708200000001   0.9917023000000000  0.8027047600000000  0.8035155700000001   0.6555887300000001  0.1054239200000000  0.6067335300000001   0.9487697800000000  0.3839742400000000  0.5283614200000000   0.8027047600000000  0.9917023000000000  0.1964844300000000   0.9930164800000000  0.3275447800000000  0.0433171800000000   0.1054239200000000  0.6555887300000001  0.3932664700000000   0.0512302200000000  0.4352044500000000  0.8049719100000000   0.3275447800000000  0.9930164800000000  0.9566828200000000   0.8522297800000000  0.0168482800000000  0.7155311200000001   0.2338864900000000  0.6931781000000000  0.6067625100000000   0.0069835200000000  0.3345282900000000  0.2900161600000000   0.1996779600000000  0.6835443200000000  0.1386004900000000   0.3839742400000000  0.9487697800000000  0.4716385800000000   0.4592916000000000  0.7661135100000001  0.2734291800000000   0.4838663500000000  0.8003220400000000  0.8052671600000000   0.3444112700000000  0.4498352000000000  0.7265998000000000   0.1477702200000000  0.1646185200000000  0.6178022100000000   0.3164556800000000  0.5161336500000000  0.4719338300000000   0.1972952400000000  0.1889975300000000  0.1368489000000000   0.3068219000000000  0.5407084000000000  0.9400958400000000   0.5501648000000000  0.8945760800000000  0.0599331400000000   0.5647955499999999  0.6160257600000000  0.1383052400000000   0.8110024700000000  0.0082977000000000  0.4701822300000000   0.6654717100000000  0.6724552200000000  0.6233494900000001   0.8353814800000000  0.9831517200000000  0.9511355500000001vasp-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