# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1fd08c0-93a5-4712-88f8-299a1224af51/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 Ba3NaNd3(Si3O10)2 / Ama2 (40) / materials id 559502](https://mdr.nims.go.jp/datasets/e7adcad6-090e-487a-b519-1b36281e36d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 Ba Na Nd Si O   1.0    14.8569374199999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.2068558600000010    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5749018699999997 Ba Na Nd Si O  12   4  12  24  80Direct   0.3865819800000000  0.2432375100000000  0.9300885400000000   0.6134180200000000  0.2567624900000000  0.4300885400000000   0.8865819800000000  0.2567624900000000  0.4300885400000000   0.2500000000000000  0.0836131700000000  0.9292361400000000   0.7500000000000000  0.4163868300000000  0.4292361400000000   0.1134180200000000  0.2432375100000000  0.9300885400000000   0.3865819800000000  0.7432375099999999  0.4300885400000000   0.6134180200000000  0.7567624900000001  0.9300885400000000   0.8865819800000000  0.7567624900000001  0.9300885400000000   0.2500000000000000  0.5836131700000000  0.4292361400000000   0.7500000000000000  0.9163868300000000  0.9292361400000000   0.1134180200000000  0.7432375099999999  0.4300885400000000   0.2500000000000000  0.3875367100000000  0.8563660700000000   0.7500000000000000  0.1124632900000000  0.3563660700000000   0.2500000000000000  0.8875367100000000  0.3563660700000000   0.7500000000000000  0.6124632900000000  0.8563660700000000   0.5317647400000001  0.3890809900000000  0.0017733000000000   0.0317647400000000  0.1109190100000000  0.5017733000000000   0.9682352600000000  0.3890809900000000  0.0017733000000000   0.4682352600000000  0.1109190100000000  0.5017733000000000   0.5000000000000000  0.0000000000000000  0.0091964700000000   0.0000000000000000  0.0000000000000000  0.0091964700000000   0.5317647400000001  0.8890809900000000  0.5017733000000000   0.0317647400000000  0.6109190099999999  0.0017733000000000   0.9682352600000000  0.8890809900000000  0.5017733000000000   0.4682352600000000  0.6109190099999999  0.0017733000000000   0.5000000000000000  0.5000000000000000  0.5091964700000000   0.0000000000000000  0.5000000000000000  0.5091964700000000   0.9428345500000000  0.1523329200000000  0.9633985200000000   0.4428345500000000  0.3476670800000000  0.4633985200000000   0.3589185100000000  0.0009776700000000  0.4404883500000000   0.2500000000000000  0.3109900400000000  0.4050806000000000   0.5571654500000001  0.1523329200000000  0.9633985200000000   0.7500000000000000  0.1890099600000000  0.9050806000000000   0.6410814899999999  0.4990223300000000  0.9404883500000000   0.1410814900000000  0.0009776700000000  0.4404883500000000   0.0571654500000000  0.3476670800000000  0.4633985200000000   0.2500000000000000  0.1817340100000000  0.4646690900000000   0.8589185100000000  0.4990223300000000  0.9404883500000000   0.7500000000000000  0.3182659900000000  0.9646690900000000   0.9428345500000000  0.6523329200000000  0.4633985200000000   0.4428345500000000  0.8476670800000000  0.9633985200000000   0.3589185100000000  0.5009776699999999  0.9404883500000000   0.2500000000000000  0.8109900400000000  0.9050806000000000   0.5571654500000001  0.6523329200000000  0.4633985200000000   0.7500000000000000  0.6890099599999999  0.4050806000000000   0.6410814899999999  0.9990223300000000  0.4404883500000000   0.1410814900000000  0.5009776699999999  0.9404883500000000   0.0571654500000000  0.8476670800000000  0.9633985200000000   0.2500000000000000  0.6817340100000000  0.9646690900000000   0.8589185100000000  0.9990223300000000  0.4404883500000000   0.7500000000000000  0.8182659900000000  0.4646690900000000   0.5310482000000001  0.0900952300000000  0.8799319600000000   0.1106878200000000  0.0270842600000000  0.6979282200000000   0.3343989800000000  0.3435553900000000  0.5345647000000000   0.9673582200000000  0.1900904200000000  0.7297238200000000   0.2500000000000000  0.3095561400000000  0.1188935300000000   0.4689518000000000  0.4099047700000000  0.3799319600000000   0.1207924000000000  0.0495231000000000  0.2397384700000000   0.7500000000000000  0.2502653500000000  0.0397136400000000   0.0836738700000000  0.4476531700000000  0.8517826400000000   0.2500000000000000  0.1779301600000000  0.1749238600000000   0.6207924000000000  0.4504769000000000  0.7397384700000000   0.0326417800000000  0.3099095800000000  0.2297238200000000   0.3375294800000000  0.1568677000000000  0.6062491900000000   0.0030444000000000  0.3250955100000000  0.6975776000000000   0.8343989800000000  0.1564446100000000  0.0345647000000000   0.5836738699999999  0.0523468300000000  0.3517826400000000   0.9163261300000000  0.0523468300000000  0.3517826400000000   0.8893121800000000  0.4729157400000000  0.1979282200000000   0.7500000000000000  0.3220698400000000  0.6749238600000000   0.7500000000000000  0.1904438600000000  0.6188935300000000   0.3792076000000000  0.0495231000000000  0.2397384700000000   0.1656010200000000  0.3435553900000000  0.5345647000000000   0.6106878200000000  0.4729157400000000  0.1979282200000000   0.8375294799999999  0.3431323000000000  0.1062491900000000   0.9689518000000000  0.0900952300000000  0.8799319600000000   0.2500000000000000  0.4839359300000000  0.9436301499999999   0.5326417800000001  0.1900904200000000  0.7297238200000000   0.2500000000000000  0.2497346500000000  0.5397136400000000   0.4969556000000000  0.3250955100000000  0.6975776000000000   0.1624705200000000  0.1568677000000000  0.6062491900000000   0.4673582200000000  0.3099095800000000  0.2297238200000000   0.9969556000000001  0.1749044900000000  0.1975776000000000   0.3893121800000000  0.0270842600000000  0.6979282200000000   0.4163261300000000  0.4476531700000000  0.8517826400000000   0.6656010200000000  0.1564446100000000  0.0345647000000000   0.8792076000000000  0.4504769000000000  0.7397384700000000   0.0310482000000000  0.4099047700000000  0.3799319600000000   0.6624705200000001  0.3431323000000000  0.1062491900000000   0.7500000000000000  0.0160640700000000  0.4436301500000000   0.5030443999999998  0.1749044900000000  0.1975776000000000   0.5310482000000001  0.5900952300000000  0.3799319600000000   0.1106878200000000  0.5270842600000001  0.1979282200000000   0.3343989800000000  0.8435553900000000  0.0345647000000000   0.9673582200000000  0.6900904200000000  0.2297238200000000   0.2500000000000000  0.8095561400000000  0.6188935300000000   0.4689518000000000  0.9099047700000000  0.8799319600000000   0.1207924000000000  0.5495231000000000  0.7397384700000000   0.7500000000000000  0.7502653500000001  0.5397136400000000   0.0836738700000000  0.9476531700000000  0.3517826400000000   0.2500000000000000  0.6779301600000001  0.6749238600000000   0.6207924000000000  0.9504769000000000  0.2397384700000000   0.0326417800000000  0.8099095800000000  0.7297238200000000   0.3375294800000000  0.6568677000000001  0.1062491900000000   0.0030444000000000  0.8250955100000000  0.1975776000000000   0.8343989800000000  0.6564446100000000  0.5345647000000000   0.5836738699999999  0.5523468300000001  0.8517826400000000   0.9163261300000000  0.5523468300000001  0.8517826400000000   0.8893121800000000  0.9729157400000000  0.6979282200000000   0.7500000000000000  0.8220698399999999  0.1749238600000000   0.7500000000000000  0.6904438600000000  0.1188935300000000   0.3792076000000000  0.5495231000000000  0.7397384700000000   0.1656010200000000  0.8435553900000000  0.0345647000000000   0.6106878200000000  0.9729157400000000  0.6979282200000000   0.8375294799999999  0.8431322999999999  0.6062491900000000   0.9689518000000000  0.5900952300000000  0.3799319600000000   0.2500000000000000  0.9839359300000000  0.4436301500000000   0.5326417800000001  0.6900904200000000  0.2297238200000000   0.2500000000000000  0.7497346499999999  0.0397136400000000   0.4969556000000000  0.8250955100000000  0.1975776000000000   0.1624705200000000  0.6568677000000001  0.1062491900000000   0.4673582200000000  0.8099095800000000  0.7297238200000000   0.9969556000000001  0.6749044900000001  0.6975776000000000   0.3893121800000000  0.5270842600000001  0.1979282200000000   0.4163261300000000  0.9476531700000000  0.3517826400000000   0.6656010200000000  0.6564446100000000  0.5345647000000000   0.8792076000000000  0.9504769000000000  0.2397384700000000   0.0310482000000000  0.9099047700000000  0.8799319600000000   0.6624705200000001  0.8431322999999999  0.6062491900000000   0.7500000000000000  0.5160640700000000  0.9436301499999999   0.5030443999999998  0.6749044900000001  0.6975776000000000vasp-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     1     1     4 0.000 0.000 0.000