# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87c15cc8-ddd8-4bb3-85f9-2a3e6a57081b/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 Ho3Sb5O12 / I-43m (217) / materials id 771762](https://mdr.nims.go.jp/datasets/78754961-6fb2-4dcb-ac38-239462af24a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 Ho Sb O   1.0    10.6682418999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6682418999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6682418999999999 Ho Sb O  12  20  48Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7399659000000001  0.2600341000000000  0.2600341000000000   0.0000000000000000  0.2794907500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2794907500000000   0.0000000000000000  0.7205092500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7205092500000000   0.2600341000000000  0.7399659000000001  0.2600341000000000   0.2600341000000000  0.2600341000000000  0.7399659000000001   0.2399659000000000  0.2399659000000000  0.2399659000000000   0.2794907500000000  0.0000000000000000  0.0000000000000000   0.7205092500000000  0.0000000000000000  0.0000000000000000   0.2399659000000000  0.7600340999999999  0.7600340999999999   0.5000000000000000  0.7794907500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7794907500000000   0.5000000000000000  0.2205092500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2205092500000000   0.7600340999999999  0.2399659000000000  0.7600340999999999   0.7600340999999999  0.7600340999999999  0.2399659000000000   0.7399659000000001  0.7399659000000001  0.7399659000000001   0.7794907500000000  0.5000000000000000  0.5000000000000000   0.2205092500000000  0.5000000000000000  0.5000000000000000   0.8613800300000000  0.3414013600000000  0.1386199700000000   0.8613800300000000  0.1386199700000000  0.3414013600000000   0.8975874600000000  0.1024125400000000  0.6047201900000000   0.8975874600000000  0.6047201900000000  0.1024125400000000   0.8952798100000000  0.3975874600000000  0.3975874600000000   0.1024125400000000  0.1024125400000000  0.3952798100000000   0.1024125400000000  0.3952798100000000  0.1024125400000000   0.1024125400000000  0.8975874600000000  0.6047201900000000   0.1024125400000000  0.6047201900000000  0.8975874600000000   0.1585986400000000  0.3613800300000000  0.3613800300000000   0.1386199700000000  0.6585986400000000  0.1386199700000000   0.1386199700000000  0.1386199700000000  0.6585986400000000   0.1386199700000000  0.8613800300000000  0.3414013600000000   0.1386199700000000  0.3414013600000000  0.8613800300000000   0.3613800300000000  0.1585986400000000  0.3613800300000000   0.3613800300000000  0.3613800300000000  0.1585986400000000   0.3414013600000000  0.8613800300000000  0.1386199700000000   0.3414013600000000  0.1386199700000000  0.8613800300000000   0.3975874600000000  0.8952798100000000  0.3975874600000000   0.3975874600000000  0.3975874600000000  0.8952798100000000   0.3952798100000000  0.1024125400000000  0.1024125400000000   0.6047201900000000  0.8975874600000000  0.1024125400000000   0.6047201900000000  0.1024125400000000  0.8975874600000000   0.6585986400000000  0.1386199700000000  0.1386199700000000   0.3613800300000000  0.8414013600000000  0.6386199699999999   0.3613800300000000  0.6386199699999999  0.8414013600000000   0.3975874600000000  0.6024125400000000  0.1047201900000000   0.3975874600000000  0.1047201900000000  0.6024125400000000   0.3952798100000000  0.8975874600000000  0.8975874600000000   0.6024125400000000  0.6024125400000000  0.8952798100000000   0.6024125400000000  0.8952798100000000  0.6024125400000000   0.6024125400000000  0.3975874600000000  0.1047201900000000   0.6024125400000000  0.1047201900000000  0.3975874600000000   0.6585986400000000  0.8613800300000000  0.8613800300000000   0.6386199699999999  0.1585986400000000  0.6386199699999999   0.6386199699999999  0.6386199699999999  0.1585986400000000   0.6386199699999999  0.3613800300000000  0.8414013600000000   0.6386199699999999  0.8414013600000000  0.3613800300000000   0.8613800300000000  0.6585986400000000  0.8613800300000000   0.8613800300000000  0.8613800300000000  0.6585986400000000   0.8414013600000000  0.3613800300000000  0.6386199699999999   0.8414013600000000  0.6386199699999999  0.3613800300000000   0.8975874600000000  0.3952798100000000  0.8975874600000000   0.8975874600000000  0.8975874600000000  0.3952798100000000   0.8952798100000000  0.6024125400000000  0.6024125400000000   0.1047201900000000  0.3975874600000000  0.6024125400000000   0.1047201900000000  0.6024125400000000  0.3975874600000000   0.1585986400000000  0.6386199699999999  0.6386199699999999vasp-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