cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccx388j
title: CCDC 837287: Experimental Crystal Structure Determination

description: Related Article: A.Jana, S.Konar, K.Das, S.Ray, J.A.Golen, A.L.Rheingold, L.M.Carrella, E.Rentschler, T.K.Mondal, S.K.Kar|2012|Polyhedron|38|258|doi:10.1016/j.poly.2012.03.010
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/ccx389k
title: CCDC 837288: Experimental Crystal Structure Determination

description: Related Article: A.Jana, S.Konar, K.Das, S.Ray, J.A.Golen, A.L.Rheingold, L.M.Carrella, E.Rentschler, T.K.Mondal, S.K.Kar|2012|Polyhedron|38|258|doi:10.1016/j.poly.2012.03.010
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/ccx38bl
title: CCDC 837289: Experimental Crystal Structure Determination

description: Related Article: A.Jana, S.Konar, K.Das, S.Ray, J.A.Golen, A.L.Rheingold, L.M.Carrella, E.Rentschler, T.K.Mondal, S.K.Kar|2012|Polyhedron|38|258|doi:10.1016/j.poly.2012.03.010
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/ccx38cm
title: CCDC 837290: Experimental Crystal Structure Determination

description: Related Article: A.Jana, S.Konar, K.Das, S.Ray, J.A.Golen, A.L.Rheingold, L.M.Carrella, E.Rentschler, T.K.Mondal, S.K.Kar|2012|Polyhedron|38|258|doi:10.1016/j.poly.2012.03.010
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/ccxznyg
title: CCDC 863627: Experimental Crystal Structure Determination

description: Related Article: A.A.R.Despaigne, F.B.Da Costa, O.E.Piro, E.E.Castellano, S.R.W.Louro, H.Beraldo|2012|Polyhedron|38|285|doi:10.1016/j.poly.2012.03.017
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/ccy1br1
title: CCDC 865233: Experimental Crystal Structure Determination

description: Related Article: Kong Wei Tan, Hoi Ling Seng, Fei Shen Lim, Shiau-Chuen Cheah, Chew Hee Ng, Kong Soo Koo, Mohd.R.Mustafa, S.W.Ng, Mohd.J.Maah|2012|Polyhedron|38|275|doi:10.1016/j.poly.2012.03.014
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/ccwrmw3
title: CCDC 827076: Experimental Crystal Structure Determination

description: Related Article: G.A.Pereira, A.C.Massabni, E.E.Castellano, L.A.S.Costa, C.Q.F.Leite, F.R.Pavan, A.Cuin|2012|Polyhedron|38|291|doi:10.1016/j.poly.2012.03.016
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/ccw63fl
title: CCDC 810229: Experimental Crystal Structure Determination

description: Related Article: M.Sutradhar, L.M.Carrella, E.Rentschler|2012|Polyhedron|38|297|doi:10.1016/j.poly.2012.03.021
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/ccw63gm
title: CCDC 810230: Experimental Crystal Structure Determination

description: Related Article: M.Sutradhar, L.M.Carrella, E.Rentschler|2012|Polyhedron|38|297|doi:10.1016/j.poly.2012.03.021
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/ccyp4j8
title: CCDC 884260: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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/ccyp4k9
title: CCDC 884261: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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/ccyp4lb
title: CCDC 884262: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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/ccyp4mc
title: CCDC 884263: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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.2.2.29703.20643
title: Moluscos ibéricos. Material docente: Phorcus sauciatus
DOI: 10.5517/ccyp4nd
title: CCDC 884264: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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/ccyp4pf
title: CCDC 884265: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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/ccyp4qg
title: CCDC 884266: Experimental Crystal Structure Determination

description: Related Article: L.H.Thomas, E.Cheung, A.O.F.Jones, A.A.Kallay, M.-H.Lemee-Cailleau, G.J.McIntyre, C.C.Wilson|2012|Cryst.Growth Des.|12|1746|doi:10.1021/cg200998u
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/ccyp4rh
title: CCDC 884267: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp4sj
title: CCDC 884268: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp4tk
title: CCDC 884269: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp4vl
title: CCDC 884270: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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.pgg2m7
title: Occurrence Download

description: A dataset containing 985 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is CAN.9.32_1",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is one of (Asclepias incarnata, Asclepias syriaca, Cephalanthus occidentalis, Verbena hastata, Monarda fistulosa, Eupatorium perfoliatum, Eutrochium maculatum, Euthamia graminifolia, Anaphalis margaritacea, Doellingeria umbellata, Symphyotrichum laeve, Oenothera biennis, Rudbeckia hirta, Penstemon hirsutus, Pycnanthemum virginianum)"
 ]
}

 The dataset includes 985 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0048233-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccyp4wm
title: CCDC 884271: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp4xn
title: CCDC 884272: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp4yp
title: CCDC 884273: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp4zq
title: CCDC 884274: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp50s
title: CCDC 884275: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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/ccyp51t
title: CCDC 884276: Experimental Crystal Structure Determination

description: Related Article: Shengqun Su, Wan Chen, Chao Qin, Shuyan Song, Zhiyong Guo, Guanghua Li, Xuezhi Song, Min Zhu, Song Wang, Zhaomin Hao, Hongjie Zhang|2012|Cryst.Growth Des.|12|1808|doi:10.1021/cg201283a
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: 10.5281/zenodo.17399362
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/ccyp52v
title: CCDC 884277: Experimental Crystal Structure Determination

description: Related Article: B.K.Rajbongshi, N.N.Nair, M.Nethaji, G.Ramanathan|2012|Cryst.Growth Des.|12|1823|doi:10.1021/cg201313g
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/ccyp53w
title: CCDC 884278: Experimental Crystal Structure Determination

description: Related Article: B.K.Rajbongshi, N.N.Nair, M.Nethaji, G.Ramanathan|2012|Cryst.Growth Des.|12|1823|doi:10.1021/cg201313g
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/ccxmh99
title: CCDC 852881: 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/ccxmhbb
title: CCDC 852882: 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.