cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.17399361
title: Novomag magnetic materials database

description: Database statistics:

A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database. 



Footnotes:



Formation energy:We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.

Magnetic anisotropy constants:Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.





Collaborative PIs:



James R. Chelikowsky (University of Texas at Austin)

Kai-Ming Ho and Cai-Zhuang Wang (Iowa State University)

David Sellmyer and XiaoShan Xu (University of Nebraska–Lincoln)






You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements:



M. Sakurai, R. Wang, T. Liao, C. Zhang, H. Sun, Y. Sun, H. Wang, X. Zhao, S. Wang, B. Balasubramanian, X. Xu, D. J. Sellmyer, V. Antropov, J. Zhang, C.-Z. Wang, K.-M. Ho, J. R. Chelikowsky,"Discovering rare-earth-free magnetic materials through the development of a database," [selected as Editors' Suggestion]Phys. Rev. Materials 4, 114408 (2020).DOI: 10.1103/PhysRevMaterials.4.114408

B. Balasubramanian, M. Sakurai, C.-Z. Wang, X. Xu, K.-M. Ho, J. R. Chelikowsky, and D. J. Sellmyer,"Synergistic computational and experimental discovery of novel magnetic materials," [Review article]Mol. Syst. Des. Eng., 5, 1098-1117 (2020).DOI: 10.1039/D0ME00050G

Portal page: https://www.novomag.physics.iastate.edu/structure-database
DOI: 10.5517/ccxmhcc
title: CCDC 852883: Experimental Crystal Structure Determination

description: Related Article: Shuang-Quan Zang, Li-Hui Cao, Ran Liang, Hong-Wei Hou, T.C.W.Mak|2012|Cryst.Growth Des.|12|1830|doi:10.1021/cg2013733
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7d7
title: CCDC 884349: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7f8
title: CCDC 884350: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7g9
title: CCDC 884351: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7hb
title: CCDC 884352: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7jc
title: CCDC 884353: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7kd
title: CCDC 884354: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.sx8qup
title: Occurrence Download

description: A dataset containing 25295 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Azolla filiculoides",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Geometry POLYGON ((-27.50298 21.28126, -26.43695 20.42046, -25.1287 19.94015, -23.6919 19.88185, -22.25048 20.2511, 38.59129 21.65886, 40.05275 21.35526, 41.49861 21.47933, 42.80482 22.01995, 43.85759 22.93039, 44.55982 24.13112, 76.4422 55.66586, 78.30868 56.53368, 79.62115 57.65488, 80.22432 58.94387, 79.98464 60.29035, 78.8192 61.56215, -62.74691 58.43671, -63.73428 57.13646, -63.88319 55.78588, -63.26559 54.51539, -61.99922 53.43331, -60.22441 52.62263, -28.2297 22.44742, -27.50298 21.28126))",
 "BasisOfRecord is one of (Human Observation, Machine Observation, Observation, Material sample)"
 ]
}

 The dataset includes 25295 records from 374 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0048231-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccyp7lf
title: CCDC 884355: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7mg
title: CCDC 884356: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7nh
title: CCDC 884357: Experimental Crystal Structure Determination

description: Related Article: M.C.Carrion, G.Dura, F.A.Jalon, B.R.Manzano, A.M.Rodriguez|2012|Cryst.Growth Des.|12|1952|doi:10.1021/cg201677s
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7qk
title: CCDC 884359: Experimental Crystal Structure Determination

description: Related Article: Di-Chang Zhong, Ji-Hua Deng, Xu-Zhong Luo, Hui-Jin Liu, Jin-Lian Zhong, Ke-Jun Wang, Tong-Bu Lu|2012|Cryst.Growth Des.|12|1992|doi:10.1021/cg2016963
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.13140/rg.2.2.20927.93608
title: Presentación Captura y ocupación francesa de C Real 23 oct 24.pdf
DOI: 10.5517/ccyp7rl
title: CCDC 884360: Experimental Crystal Structure Determination

description: Related Article: Di-Chang Zhong, Ji-Hua Deng, Xu-Zhong Luo, Hui-Jin Liu, Jin-Lian Zhong, Ke-Jun Wang, Tong-Bu Lu|2012|Cryst.Growth Des.|12|1992|doi:10.1021/cg2016963
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp7ys
title: CCDC 884366: Experimental Crystal Structure Determination

description: Related Article: K.Davies, S.A.Bourne, C.L.Oliver|2012|Cryst.Growth Des.|12|1999|doi:10.1021/cg201707e
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxtlw5
title: CCDC 858758: Experimental Crystal Structure Determination

description: Related Article: Fu-Jing Liu, Hong-Jun Hao, Cheng-Jie Sun, Xiao-Hang Lin, Hao-Peng Chen, Rong-Bin Huang, Lan-Sun Zheng|2012|Cryst.Growth Des.|12|2004|doi:10.1021/cg201708x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxtlx6
title: CCDC 858759: Experimental Crystal Structure Determination

description: Related Article: Fu-Jing Liu, Hong-Jun Hao, Cheng-Jie Sun, Xiao-Hang Lin, Hao-Peng Chen, Rong-Bin Huang, Lan-Sun Zheng|2012|Cryst.Growth Des.|12|2004|doi:10.1021/cg201708x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxtly7
title: CCDC 858760: Experimental Crystal Structure Determination

description: Related Article: Fu-Jing Liu, Hong-Jun Hao, Cheng-Jie Sun, Xiao-Hang Lin, Hao-Peng Chen, Rong-Bin Huang, Lan-Sun Zheng|2012|Cryst.Growth Des.|12|2004|doi:10.1021/cg201708x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxtlz8
title: CCDC 858761: Experimental Crystal Structure Determination

description: Related Article: Fu-Jing Liu, Hong-Jun Hao, Cheng-Jie Sun, Xiao-Hang Lin, Hao-Peng Chen, Rong-Bin Huang, Lan-Sun Zheng|2012|Cryst.Growth Des.|12|2004|doi:10.1021/cg201708x
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp840
title: CCDC 884372: Experimental Crystal Structure Determination

description: Related Article: S.Abeysinghe, D.K.Unruh, T.Z.Forbes|2012|Cryst.Growth Des.|12|2044|doi:10.1021/cg3000087
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp851
title: CCDC 884373: Experimental Crystal Structure Determination

description: Related Article: S.Abeysinghe, D.K.Unruh, T.Z.Forbes|2012|Cryst.Growth Des.|12|2044|doi:10.1021/cg3000087
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp862
title: CCDC 884374: Experimental Crystal Structure Determination

description: Related Article: S.Abeysinghe, D.K.Unruh, T.Z.Forbes|2012|Cryst.Growth Des.|12|2044|doi:10.1021/cg3000087
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.13140/rg.2.2.30627.26406
title: SWARA SOFTWARE
DOI: 10.5517/ccxnxgx
title: CCDC 854250: Experimental Crystal Structure Determination

description: Related Article: Li-Jie Dong, Cui-Cui Zhao, Xiang Xu, Zi-Yi Du, Yong-Rong Xie, Jian Zhang|2012|Cryst.Growth Des.|12|2052|doi:10.1021/cg300029d
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxnxhy
title: CCDC 854251: Experimental Crystal Structure Determination

description: Related Article: Li-Jie Dong, Cui-Cui Zhao, Xiang Xu, Zi-Yi Du, Yong-Rong Xie, Jian Zhang|2012|Cryst.Growth Des.|12|2052|doi:10.1021/cg300029d
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccxnxjz
title: CCDC 854252: Experimental Crystal Structure Determination

description: Related Article: Li-Jie Dong, Cui-Cui Zhao, Xiang Xu, Zi-Yi Du, Yong-Rong Xie, Jian Zhang|2012|Cryst.Growth Des.|12|2052|doi:10.1021/cg300029d
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp873
title: CCDC 884375: Experimental Crystal Structure Determination

description: Related Article: Caixia Ding, Fanhua Zeng, Jia Ni, Bingwu Wang, Yongshu Xie|2012|Cryst.Growth Des.|12|2089|doi:10.1021/cg300096n
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp884
title: CCDC 884376: Experimental Crystal Structure Determination

description: Related Article: Caixia Ding, Fanhua Zeng, Jia Ni, Bingwu Wang, Yongshu Xie|2012|Cryst.Growth Des.|12|2089|doi:10.1021/cg300096n
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp895
title: CCDC 884377: Experimental Crystal Structure Determination

description: Related Article: Caixia Ding, Fanhua Zeng, Jia Ni, Bingwu Wang, Yongshu Xie|2012|Cryst.Growth Des.|12|2089|doi:10.1021/cg300096n
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8b6
title: CCDC 884378: Experimental Crystal Structure Determination

description: Related Article: Caixia Ding, Fanhua Zeng, Jia Ni, Bingwu Wang, Yongshu Xie|2012|Cryst.Growth Des.|12|2089|doi:10.1021/cg300096n
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8c7
title: CCDC 884379: Experimental Crystal Structure Determination

description: Related Article: M.Arunachalam, S.Chakraborty, S.Marivel, P.Ghosh|2012|Cryst.Growth Des.|12|2097|doi:10.1021/cg300099m
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8d8
title: CCDC 884380: Experimental Crystal Structure Determination

description: Related Article: M.Arunachalam, S.Chakraborty, S.Marivel, P.Ghosh|2012|Cryst.Growth Des.|12|2097|doi:10.1021/cg300099m
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8f9
title: CCDC 884381: Experimental Crystal Structure Determination

description: Related Article: M.Arunachalam, S.Chakraborty, S.Marivel, P.Ghosh|2012|Cryst.Growth Des.|12|2097|doi:10.1021/cg300099m
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8gb
title: CCDC 884382: Experimental Crystal Structure Determination

description: Related Article: M.Arunachalam, S.Chakraborty, S.Marivel, P.Ghosh|2012|Cryst.Growth Des.|12|2097|doi:10.1021/cg300099m
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8hc
title: CCDC 884383: Experimental Crystal Structure Determination

description: Related Article: M.Arunachalam, S.Chakraborty, S.Marivel, P.Ghosh|2012|Cryst.Growth Des.|12|2097|doi:10.1021/cg300099m
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccyp8jd
title: CCDC 884384: Experimental Crystal Structure Determination

description: Related Article: M.Arunachalam, S.Chakraborty, S.Marivel, P.Ghosh|2012|Cryst.Growth Des.|12|2097|doi:10.1021/cg300099m
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.