# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cb3c3a8-3797-415e-ad54-2bcb6df728f2/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 CaH2CO4 / P3_1 (144) / materials id 560832](https://mdr.nims.go.jp/datasets/59494821-2960-48c7-a1b6-a8b2b59a8b80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  18</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 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 = 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 Ca H C O   1.0    10.4199044999999995    0.0000000000000000    0.0000000000000000    -5.2099522399999998    9.0239020100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4933950700000000 Ca H C O   9  18   9  36Direct   0.0910483200000000  0.1853942500000000  0.3288194200000000   0.7679809000000000  0.5191324300000000  0.3544316200000000   0.4248596700000000  0.8521908200000000  0.3422087300000000   0.7511515300000000  0.2320191000000000  0.0210982800000000   0.4808675700000000  0.2488484700000000  0.6877649500000000   0.1478091800000000  0.5726688200000001  0.6755420700000000   0.8146057500000000  0.9056540900000000  0.6621527500000000   0.4273311800000000  0.5751403300000000  0.0088754000000000   0.0943459100000000  0.9089516800000000  0.9954860900000000   0.1222434600000000  0.3354263500000000  0.9257550600000000   0.8867344900000000  0.2187917400000000  0.5828140900000001   0.3341909000000000  0.2138904600000000  0.0880220200000000   0.2180591400000000  0.3305331800000000  0.7629158700000001   0.4620992100000000  0.4580322600000000  0.4266415500000000   0.2131829100000000  0.8777565400000000  0.5924217300000000   0.7861095400000000  0.1203004300000000  0.4213553600000000   0.6645736500000000  0.7868170900000000  0.2590883900000000   0.5419677400000000  0.0040669400000000  0.7599748800000000   0.1124740100000000  0.7819408600000000  0.4295825400000000   0.8796995700000000  0.6658090999999999  0.7546886900000001   0.5561956800000001  0.5602885900000000  0.5891526400000000   0.3320572700000000  0.1132655100000000  0.2494807600000000   0.7812082600000000  0.6679427300000000  0.9161474200000000   0.6694668200000000  0.8875259900000000  0.0962492100000000   0.4397114100000000  0.9959071000000000  0.9224859700000000   0.0040929000000000  0.4438043200000000  0.2558193100000000   0.9959330600000000  0.5379007900000000  0.0933082100000000   0.5086915500000000  0.7681740699999999  0.7150199500000001   0.2318259300000000  0.7405174900000000  0.0483532800000000   0.8425561900000000  0.4284897300000000  0.7274786900000000   0.1766078600000000  0.0805896800000000  0.6277679700000001   0.5859335400000000  0.1574438100000000  0.3941453600000000   0.5715102700000000  0.4140664600000000  0.0608120200000000   0.2594825100000000  0.4913084500000000  0.3816866100000000   0.9194103200000000  0.0960181900000000  0.9611013000000000   0.9039818100000000  0.8233921399999999  0.2944346300000000   0.0013869800000000  0.0582782500000000  0.8750925500000000   0.5419931800000000  0.4742761800000000  0.5141122400000000   0.5257238200000001  0.0677169900000000  0.8474455700000000   0.9032685900000000  0.5464568900000000  0.6262522800000000   0.7764071000000000  0.0227510000000000  0.9364726100000000   0.0568912600000000  0.9986130200000000  0.5417592099999999   0.9764248000000000  0.2120585800000000  0.0642133000000000   0.5680289100000000  0.8853201200000000  0.6140262000000001   0.2356337700000000  0.0235752000000000  0.7308799699999999   0.2651735100000000  0.1308739400000000  0.1702358100000000   0.1146798800000000  0.6827087600000000  0.9473595299999999   0.3400049400000000  0.6130381400000000  0.4648080600000000   0.8657004400000000  0.7348264900000000  0.8369024800000000   0.7879414200000000  0.7643662300000000  0.3975466400000000   0.8691260600000000  0.1342995600000000  0.5035691500000000   0.9417217500000000  0.9431087400000000  0.2084258800000000   0.2730332000000000  0.6599950600000000  0.1314747300000000   0.4435510800000000  0.0881056200000000  0.4187267300000000   0.6445545500000001  0.5564489200000000  0.0853933900000000   0.2463439100000000  0.2235929000000000  0.6031392799999999   0.3869618600000000  0.7269668000000000  0.7981414000000000   0.6431883100000000  0.0967314100000000  0.2929189500000000   0.4535431100000000  0.3568116900000000  0.9595856200000000   0.2051775100000000  0.4008281400000000  0.8423578899999999   0.3172912400000000  0.4319710900000000  0.2806928600000000   0.1165700600000000  0.4200032700000000  0.4083085500000000   0.9322830100000000  0.4580068200000000  0.1807789000000000   0.1956506400000000  0.7948224900000000  0.5090245600000001   0.7217850500000000  0.3903677700000000  0.8112012399999999   0.5991718600000000  0.8043493600000000  0.1756912200000000   0.3034331900000000  0.8834299400000000  0.0749752200000000   0.6685827400000000  0.2782149500000000  0.4778679000000000   0.6096322300000000  0.3314172600000000  0.1445345700000000   0.9772490000000000  0.7536560900000000  0.2698059400000000   0.5799967300000000  0.6965668100000000  0.7416418800000000   0.9118943800000000  0.3554454500000000  0.7520600600000000vasp-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     3 0.000 0.000 0.000