cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc5sdcp
title: CCDC 172402: Experimental Crystal Structure Determination

description: Related Article: P.Nguyen, R.B.Coapes, A.D.Woodward, N.J.Taylor, J.M.Burke, J.A.K.Howard, T.B.Marder|2002|J.Organomet.Chem.|652|77|doi:10.1016/S0022-328X(02)01310-4
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/cc6fzq9
title: CCDC 192191: Experimental Crystal Structure Determination

description: Related Article: J.Clayden, Y.J.Y.Foricher, Ho Kam Lam|2002|Eur.J.Org.Chem.|2002|3558|doi:10.1002/1099-0690(200211)2002:21<3558::AID-EJOC3558>3.0.CO;2-5
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: 10.34740/kaggle/dsv/13373824
title: Peer-to-Peer Boliviano (BOB) Exchange Data
DOI: 10.5281/zenodo.6518807
title: Deep potential model and datasets used in the publication "Plastic Deformation of Superionic Water Ices"

description: The file training_data_for_deepmd.zip contains the training set and deep potential model for superionic ices used in the publication "Plastic Deformation of Superionic Water Ices". The deep potential (DP) neural-network model was generated using the DeepMD-kit package. The training set was generated using AIMD/CP2K calculations for both undeformed and deformed states of the fcc superionic phase at temperatures of 2500, 3000, 3500 and 4000 K. 


 


The file cp2k_shear.zip contains instructions to modify the CP2K code to calculate the shear vs strain deformation in continuous mode.  


 


The file lammps_dislocation.zip contains the files needed to run the dislocation mobility calculation.
DOI: 10.5281/zenodo.7234728
title: Deep potential model and datasets used in the publication "Plastic Deformation of Superionic Water Ices"

description: The file training_data_for_deepmd.zip contains the training set and deep potential model for superionic ices used in the publication "Plastic Deformation of Superionic Water Ices". The deep potential (DP) neural-network model was generated using the DeepMD-kit package. The training set was generated using AIMD/CP2K calculations for both undeformed and deformed states of the fcc superionic phase at temperatures of 2500, 3000, 3500 and 4000 K. 


 


The file cp2k_shear.zip contains instructions to modify the CP2K code to calculate the shear vs strain deformation in continuous mode.  


 


The file lammps_dislocation.zip contains the files needed to run the dislocation mobility calculation.
DOI: 10.5517/cc5sk2k
title: CCDC 172548: Experimental Crystal Structure Determination

description: Related Article: P.Nguyen, R.B.Coapes, A.D.Woodward, N.J.Taylor, J.M.Burke, J.A.K.Howard, T.B.Marder|2002|J.Organomet.Chem.|652|77|doi:10.1016/S0022-328X(02)01310-4
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/cc6t0xx
title: CCDC 202799: Experimental Crystal Structure Determination

description: Related Article: H.Schumann, A.Heim, J.Demtschuk, S.H.Muhle|2002|Organometallics|21|3323|doi:10.1021/om020138l
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/cc6t0yy
title: CCDC 202800: Experimental Crystal Structure Determination

description: Related Article: H.Schumann, A.Heim, J.Demtschuk, S.H.Muhle|2002|Organometallics|21|3323|doi:10.1021/om020138l
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/cc4kxzk
title: CCDC 136399: Experimental Crystal Structure Determination

description: Related Article: H.Schumann, A.Heim, J.Demtschuk, S.H.Muhle|2002|Organometallics|21|3323|doi:10.1021/om020138l
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/cc6t0zz
title: CCDC 202801: Experimental Crystal Structure Determination

description: Related Article: H.Schumann, A.Heim, J.Demtschuk, S.H.Muhle|2002|Organometallics|21|3323|doi:10.1021/om020138l
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/cc5pvj6
title: CCDC 169958: Experimental Crystal Structure Determination

description: Related Article: V.I.Bregadze, I.A.Lobanova, S.V.Timofeev, A.R.Kudinov, V.I.Meshcheryakov, O.L.Tok, P.V.Petrovskii, Z.A.Starikova|2002|J.Organomet.Chem.|657|171|doi:10.1016/S0022-328X(02)01416-X
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/cc6t101
title: CCDC 202802: Experimental Crystal Structure Determination

description: Related Article: H.Schumann, A.Heim, J.Demtschuk, S.H.Muhle|2002|Organometallics|21|3323|doi:10.1021/om020138l
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/cc68c4y
title: CCDC 186779: Experimental Crystal Structure Determination

description: Related Article: A.Pietrzykowski, P.Buchalski, S.Pasynkiewicz, J.Lipkowski|2002|J.Organomet.Chem.|663|249|doi:10.1016/S0022-328X(02)01773-4
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/cc68nqt
title: CCDC 187076: Experimental Crystal Structure Determination

description: Related Article: G.Barbera, C.Vinas, F.Teixidor, G.M.Rosair, A.J.Welch|2002|J.Organomet.Chem.|663|221|doi:10.1016/S0022-328X(02)01736-9
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/cc68z6m
title: CCDC 187370: Experimental Crystal Structure Determination

description: Related Article: J.M.Vila, T.Pereira, J.M.Ortigueira, A.Amoedo, M.Grana, G.Alberdi, M.Lopez-Torres, A.Fernandez|2002|J.Organomet.Chem.|663|239|doi:10.1016/S0022-328X(02)01882-X
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/cc688d3
title: CCDC 186694: Experimental Crystal Structure Determination

description: Related Article: J.Vicente, A.Arcas, D.Bautista, M.C.R.de Arellano|2002|J.Organomet.Chem.|663|164|doi:10.1016/S0022-328X(02)01729-1
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/cc695rd
title: CCDC 187573: Experimental Crystal Structure Determination

description: Related Article: S.Ciruelos, A.Doppiu, U.Englert, A.Salzer|2002|J.Organomet.Chem.|663|183|doi:10.1016/S0022-328X(02)01732-1
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/cc688f4
title: CCDC 186695: Experimental Crystal Structure Determination

description: Related Article: J.Vicente, A.Arcas, D.Bautista, M.C.R.de Arellano|2002|J.Organomet.Chem.|663|164|doi:10.1016/S0022-328X(02)01729-1
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/cc688g5
title: CCDC 186696: Experimental Crystal Structure Determination

description: Related Article: J.Vicente, A.Arcas, D.Bautista, M.C.R.de Arellano|2002|J.Organomet.Chem.|663|164|doi:10.1016/S0022-328X(02)01729-1
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/cc62z8h
title: CCDC 181606: Experimental Crystal Structure Determination

description: Related Article: R.Bhattacharya, M.S.Ray, R.Dey, L.Righi, G.Bocelli, A.Ghosh|2002|Polyhedron|21|2561|doi:10.1016/S0277-5387(02)01237-8
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/cc68980
title: CCDC 186721: Experimental Crystal Structure Determination

description: Related Article: V.Tabernero, T.Cuenca, E.Herdtweck|2002|J.Organomet.Chem.|663|173|doi:10.1016/S0022-328X(02)01733-3
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/cc5g8vq
title: CCDC 162683: Experimental Crystal Structure Determination

description: Related Article: Zhen Pang, Li Zhao, Ming-Qin Chen, Jia-Yu Wang, Yu-Fen Li|2002|Polyhedron|21|2675|doi:10.1016/S0277-5387(02)01270-6
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/cc5gknt
title: CCDC 162956: Experimental Crystal Structure Determination

description: Related Article: Zhen Pang, Li Zhao, Ming-Qin Chen, Jia-Yu Wang, Yu-Fen Li|2002|Polyhedron|21|2675|doi:10.1016/S0277-5387(02)01270-6
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/cc5hgtx
title: CCDC 163829: Experimental Crystal Structure Determination

description: Related Article: M.T.H.Tarafder, Khoo Teng Jin, K.A.Crouse, A.M.Ali, B.M.Yamin, H.-K.Fun|2002|Polyhedron|21|2547|doi:10.1016/S0277-5387(02)01188-9
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/cc5jh49
title: CCDC 164800: Experimental Crystal Structure Determination

description: Related Article: M.T.H.Tarafder, Teng-Jin Khoo, K.A.Crouse, A.M.Ali, B.M.Yamin, H.-K.Fun|2002|Polyhedron|21|2691|doi:10.1016/S0277-5387(02)01272-X
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/cc5jh5b
title: CCDC 164801: Experimental Crystal Structure Determination

description: Related Article: M.T.H.Tarafder, Teng-Jin Khoo, K.A.Crouse, A.M.Ali, B.M.Yamin, H.-K.Fun|2002|Polyhedron|21|2691|doi:10.1016/S0277-5387(02)01272-X
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/cc5p7hk
title: CCDC 169368: Experimental Crystal Structure Determination

description: Related Article: I.Bhattacharyya, M.Shivakumar, A.Chakravorty|2002|Polyhedron|21|2761|doi:10.1016/S0277-5387(02)01281-0
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/cc6cn6d
title: CCDC 189943: Experimental Crystal Structure Determination

description: Related Article: C.Bibal, S.Mazieres, H.Gornitzka, C.Couret|2002|Polyhedron|21|2827|doi:10.1016/S0277-5387(02)01279-2
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/cc6bgyx
title: CCDC 188819: Experimental Crystal Structure Determination

description: Related Article: T.Appleby, S.M.Aucott, M.L.Clarke, A.M.Z.Slawin, J.D.Woollins|2002|Polyhedron|21|2639|doi:10.1016/S0277-5387(02)01236-6
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/cc6c5tj
title: CCDC 189497: Experimental Crystal Structure Determination

description: Related Article: P.Drozdzewski, B.Pawlak, T.Glowiak|2002|Polyhedron|21|2819|doi:10.1016/S0277-5387(02)01278-0
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/cc6bgzy
title: CCDC 188820: Experimental Crystal Structure Determination

description: Related Article: T.Appleby, S.M.Aucott, M.L.Clarke, A.M.Z.Slawin, J.D.Woollins|2002|Polyhedron|21|2639|doi:10.1016/S0277-5387(02)01236-6
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/cc63wsy
title: CCDC 182490: Experimental Crystal Structure Determination

description: Related Article: Z.D.Matovic, S.Ianelli, G.Pelosi, S.K.Janicijevic, V.M.Ristanovic, G.Ponticelli, D.J.Radanovic|2002|Polyhedron|21|2667|doi:10.1016/S0277-5387(02)01271-8
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/cc681l2
title: CCDC 186483: Experimental Crystal Structure Determination

description: Related Article: D.Dakternieks, B.Zobel, E.R.T.Tiekink|2003|Appl.Organomet.Chem.|17|77|doi:10.1002/aoc.366
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/cc4n9nq
title: CCDC 138683: Experimental Crystal Structure Determination

description: Related Article: D.Dakternieks, B.Zobel, E.R.T.Tiekink|2003|Appl.Organomet.Chem.|17|74|doi:10.1002/aoc.364
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/cc5235h
title: CCDC 150975: Experimental Crystal Structure Determination

description: Related Article: J.Beckmann, D.Dakternieks, A.Duthie, M.L.Larchin, E.R.T.Tiekink|2003|Appl.Organomet.Chem.|17|52|doi:10.1002/aoc.380
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/cc5jxg1
title: CCDC 165213: Experimental Crystal Structure Determination

description: Related Article: J.Beckmann, D.Dakternieks, A.Duthie, M.L.Larchin, E.R.T.Tiekink|2003|Appl.Organomet.Chem.|17|52|doi:10.1002/aoc.380
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/cc6t639
title: CCDC 202960: Experimental Crystal Structure Determination

description: Related Article: C.R.Goldsmith, R.T.Jonas, A.P.Cole, T.D.P.Stack|2002|Inorg.Chem.|41|4642|doi:10.1021/ic025616z
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/cc6t64b
title: CCDC 202961: Experimental Crystal Structure Determination

description: Related Article: C.R.Goldsmith, R.T.Jonas, A.P.Cole, T.D.P.Stack|2002|Inorg.Chem.|41|4642|doi:10.1021/ic025616z
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/cc6t65c
title: CCDC 202962: Experimental Crystal Structure Determination

description: Related Article: C.R.Goldsmith, R.T.Jonas, A.P.Cole, T.D.P.Stack|2002|Inorg.Chem.|41|4642|doi:10.1021/ic025616z
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.