# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/89f76f98-8181-4dc4-a9a9-89d784bbfdcf/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 Mg3B7ClO13 / Pca2_1 (29) / materials id 23087](https://mdr.nims.go.jp/datasets/021607aa-6c05-4259-b8dd-a4245997deaf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 B O Mg Cl   1.0     8.5652319899999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5580467700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1214977000000008 B O Mg Cl  28  52  12   4Direct   0.5945762500000000  0.2501112600000000  0.5728568500000000   0.4054237500000000  0.7498887400000001  0.0728568500000000   0.9054237500000000  0.2501112600000000  0.0728568500000000   0.0945762500000000  0.7498887400000001  0.5728568500000000   0.5477727500000000  0.2492608300000000  0.0998110200000000   0.4522272500000000  0.7507391700000000  0.5998110200000000   0.9522272500000000  0.2492608300000000  0.5998110200000000   0.0477727500000000  0.7507391700000000  0.0998110200000000   0.2473784100000000  0.9034839900000000  0.4204826300000000   0.7526215900000000  0.0965160100000000  0.9204826300000000   0.2526215900000000  0.9034839900000000  0.9204826300000000   0.7473784100000000  0.0965160100000000  0.4204826300000000   0.2476808400000000  0.5967204200000000  0.4198751400000000   0.7523191600000000  0.4032795800000000  0.9198751400000000   0.2523191600000000  0.5967204200000000  0.9198751400000000   0.7476808400000000  0.4032795800000000  0.4198751400000000   0.9975202399999999  0.5032477700000000  0.9998429200000000   0.0024797600000000  0.4967522300000000  0.4998429200000000   0.5024797600000002  0.5032477700000000  0.4998429200000000   0.4975202400000000  0.4967522300000000  0.9998429200000000   0.7440969700000000  0.2473836000000000  0.2477826900000000   0.2559030300000000  0.7526164000000000  0.7477826900000000   0.7559030300000000  0.2473836000000000  0.7477826900000000   0.2440969700000000  0.7526164000000000  0.2477826900000000   0.4982246000000000  0.0021811700000000  0.0006115300000000   0.5017754000000000  0.9978188300000000  0.5006115300000000   0.0017754000000000  0.0021811700000000  0.5006115300000000   0.9982246000000000  0.9978188300000000  0.0006115300000000   0.9577066100000000  0.6703992800000000  0.0243860200000000   0.8822314900000000  0.3300175900000000  0.6851131600000000   0.3822314900000000  0.6699824100000000  0.6851131600000000   0.6177685100000000  0.3300175900000000  0.1851131600000000   0.0380860900000000  0.9113985600000000  0.1045150900000000   0.9619139100000000  0.0886014400000000  0.6045150900000000   0.4619139100000000  0.9113985600000000  0.6045150900000000   0.5380860900000000  0.0886014400000000  0.1045150900000000   0.0329409700000000  0.1632463600000000  0.0213423200000000   0.9670590300000000  0.8367536400000000  0.5213423200000000   0.4670590300000000  0.1632463600000000  0.5213423200000000   0.5329409700000001  0.8367536400000000  0.0213423200000000   0.8600310600000001  0.1747695300000000  0.1752104900000000   0.1399689400000000  0.8252304699999999  0.6752104900000000   0.6399689399999999  0.1747695300000000  0.6752104900000000   0.3600310600000000  0.8252304699999999  0.1752104900000000   0.9504367700000000  0.4098587700000000  0.0949629300000000   0.8359200300000000  0.5200722099999999  0.4798548400000000   0.5495632300000000  0.4098587700000000  0.5949629300000000   0.4504367700000000  0.5901412300000000  0.0949629300000000   0.1177685100000000  0.6699824100000000  0.1851131600000000   0.0422933900000000  0.3296007200000000  0.5243860200000000   0.5422933900000000  0.6703992800000000  0.5243860200000000   0.4577066100000000  0.3296007200000000  0.0243860200000000   0.2664925800000000  0.7496871500000000  0.9897735100000000   0.7335074200000000  0.2503128500000000  0.4897735100000000   0.2335074200000000  0.7496871500000000  0.4897735100000000   0.7664925800000000  0.2503128500000000  0.9897735100000000   0.1677844600000000  0.0277425800000000  0.4786116800000000   0.8322155400000000  0.9722574200000000  0.9786116800000000   0.3322155400000000  0.0277425800000000  0.9786116800000000   0.6677844600000000  0.9722574200000000  0.4786116800000000   0.0897248400000000  0.5398012900000000  0.4007157400000000   0.9102751600000000  0.4601987100000000  0.9007157400000000   0.4102751600000000  0.5398012900000000  0.9007157400000000   0.5897248399999999  0.4601987100000000  0.4007157400000000   0.1721804700000000  0.8746112300000000  0.3148718800000000   0.8278195300000000  0.1253887700000000  0.8148718800000000   0.3278195300000000  0.8746112300000000  0.8148718800000000   0.6721804700000000  0.1253887700000000  0.3148718800000000   0.3233672900000000  0.6351721299999999  0.3162136900000000   0.6766327100000000  0.3648278700000000  0.8162136900000000   0.1766327100000000  0.6351721299999999  0.8162136900000000   0.8233672900000000  0.3648278700000000  0.3162136900000000   0.4111938400000000  0.9429736600000000  0.4051122300000000   0.5888061600000001  0.0570263400000000  0.9051122300000000   0.0888061600000000  0.9429736600000000  0.9051122300000000   0.9111938400000000  0.0570263400000000  0.4051122300000000   0.3359200300000000  0.4799277900000000  0.4798548400000000   0.6640799700000000  0.5200722099999999  0.9798548400000000   0.1640799700000000  0.4799277900000000  0.9798548400000000   0.0495632300000000  0.5901412300000000  0.5949629300000000   0.5167735099999999  0.5304143600000000  0.2504445100000000   0.4832264900000000  0.4695856400000000  0.7504445100000000   0.9832264900000000  0.5304143600000000  0.7504445100000000   0.0167735100000000  0.4695856400000000  0.2504445100000000   0.5163778500000000  0.9691438900000000  0.2531431800000000   0.4836221500000000  0.0308561100000000  0.7531431800000000   0.9836221500000000  0.9691438900000000  0.7531431800000000   0.0163778500000000  0.0308561100000000  0.2531431800000000   0.7417169800000001  0.7488134600000000  0.9747669200000000   0.7582830200000000  0.7488134600000000  0.4747669200000000   0.2582830200000000  0.2511865400000000  0.4747669200000000   0.2417169800000000  0.2511865400000000  0.9747669200000000   0.2232035100000000  0.2502504800000000  0.2626990700000000   0.7767964900000000  0.7497495199999999  0.7626990700000000   0.2767964900000000  0.2502504800000000  0.7626990700000000   0.7232035100000000  0.7497495199999999  0.2626990700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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