cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.7897739
title: cryptochiton_stelleri_spades_01.fasta.gz

description: .
DOI: 10.5281/zenodo.7897527
title: Incomplete partitioning of pollinators by Linum suffruticosum and its co-flowering congeners

description: Data used in the manuscript "Incomplete partitioning of pollinators by <em>Linum suffruticosum</em> and its co-flowering congeners" accepted for publication in American Journal of Botany flower_morphology.csv includes measurements of floral traits Natural_pollen_arrival.csv includes data on pollen arrival on the stigmas and formation of pollen tubes of <em>L. suffruticosum</em> in sympatric and allopatric populations in the Central Pyrenees in Spain and SW Spain Lnarbonense_heterospecific_pollination.csc, Lviscosum_heterospecific_pollination.csv and Ltenue_heterospecific_pollination.csv correspond to the hand-pollination experiments using <em>L. narbonense, L. viscosum </em>and <em>L. tenue</em> as heterospecific pollen donors
DOI: 10.5281/zenodo.7897526
title: Incomplete partitioning of pollinators by Linum suffruticosum and its co-flowering congeners

description: Data used in the manuscript "Incomplete partitioning of pollinators by <em>Linum suffruticosum</em> and its co-flowering congeners" accepted for publication in American Journal of Botany flower_morphology.csv includes measurements of floral traits Natural_pollen_arrival.csv includes data on pollen arrival on the stigmas and formation of pollen tubes of <em>L. suffruticosum</em> in sympatric and allopatric populations in the Central Pyrenees in Spain and SW Spain Lnarbonense_heterospecific_pollination.csc, Lviscosum_heterospecific_pollination.csv and Ltenue_heterospecific_pollination.csv correspond to the hand-pollination experiments using <em>L. narbonense, L. viscosum </em>and <em>L. tenue</em> as heterospecific pollen donors
DOI: 10.34740/kaggle/dsv/5604626
title: Personal YouTube Trend Tracking Project
DOI: 10.5281/zenodo.7897714
title: A review of epibiont hydrozoans on Sargassum

description: The database collects information on hydroid epibionts of Sargassum records worldwide from 1802 to 2020.
description: This dataset is associated with to protect FORDECYT-PRONACES/428225/2019 "Macroalgas introducidas: organismos modelo para analizar los patrones de éxito de especies con potencial de invasión en ambientes costeros" Funded by CONACyT.
description: {"references": ["Spalding, M.D., Fox, H.E., Allen, G.R., Davidson, N., Ferda\u00f1a, Z.A., Finlayson, M.A.X., Halpern, B.S., Jorge, M.A., Lombana, A.L., Lourie, S.A. and Martin, K.D (2007). Marine ecoregions of the world: a bioregionalization of coastal and shelf areas. BioScience, 57(7), 573-583."]}
DOI: 10.5281/zenodo.7897713
title: A review of epibiont hydrozoans on Sargassum

description: The database collects information on hydroid epibionts of Sargassum records worldwide from 1802 to 2020.
description: This dataset is associated with to protect FORDECYT-PRONACES/428225/2019 "Macroalgas introducidas: organismos modelo para analizar los patrones de éxito de especies con potencial de invasión en ambientes costeros" Funded by CONACyT.
description: {"references": ["Spalding, M.D., Fox, H.E., Allen, G.R., Davidson, N., Ferda\u00f1a, Z.A., Finlayson, M.A.X., Halpern, B.S., Jorge, M.A., Lombana, A.L., Lourie, S.A. and Martin, K.D (2007). Marine ecoregions of the world: a bioregionalization of coastal and shelf areas. BioScience, 57(7), 573-583."]}
DOI: 10.5281/zenodo.7623256
title: Data of NDVI and NO2 levels

description: This dataset contains NO2 air quality measurements taken from known Spanish Stations and NDVI index at the same point. Also information about the exact coordinates, the station id and common name, type of station, area coverage and more is provided in the dataset.
DOI: 10.5281/zenodo.7623257
title: Data of NDVI and NO2 levels

description: This dataset contains NO2 air quality measurements taken from known Spanish Stations and NDVI index at the same point. Also information about the exact coordinates, the station id and common name, type of station, area coverage and more is provided in the dataset.
DOI: 10.5517/ccdc.csd.cc2by68s
title: CCDC 2173015: Experimental Crystal Structure Determination

description: Related Article: Fei Cong, Riccardo S. Mega, Jinhong Chen, Craig S. Day, Ruben Martin|2023|Angew.Chem.,Int.Ed.|62|e202214633|doi:10.1002/anie.202214633
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/ccdc.csd.cc2by69t
title: CCDC 2173016: Experimental Crystal Structure Determination

description: Related Article: Fei Cong, Riccardo S. Mega, Jinhong Chen, Craig S. Day, Ruben Martin|2023|Angew.Chem.,Int.Ed.|62|e202214633|doi:10.1002/anie.202214633
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/ccdc.csd.cc2bzfzr
title: CCDC 2174215: Experimental Crystal Structure Determination

description: Related Article: Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Shu-Qi Wu, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Osamu Sato|2023|Phys.Chem.Chem.Phys.(PCCP)|25|12394|doi:10.1039/D3CP00527E
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/ccdc.csd.cc2bzg1v
title: CCDC 2174217: Experimental Crystal Structure Determination

description: Related Article: Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Shu-Qi Wu, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Osamu Sato|2023|Phys.Chem.Chem.Phys.(PCCP)|25|12394|doi:10.1039/D3CP00527E
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/ccdc.csd.cc2c0v4d
title: CCDC 2175553: Experimental Crystal Structure Determination

description: Related Article: Thangavel Vijayakanth, Supriya Sahoo, Premkumar Kothavade, Vijay Bhan Sharma, Dinesh Kabra, Jan K. Zaręba, Kadhiravan Shanmuganathan, Ramamoorthy Boomishankar|2023|Angew.Chem.,Int.Ed.|62|e202214984|doi:10.1002/anie.202214984
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/ccdc.csd.cc2c0v5f
title: CCDC 2175554: Experimental Crystal Structure Determination

description: Related Article: Thangavel Vijayakanth, Supriya Sahoo, Premkumar Kothavade, Vijay Bhan Sharma, Dinesh Kabra, Jan K. Zaręba, Kadhiravan Shanmuganathan, Ramamoorthy Boomishankar|2023|Angew.Chem.,Int.Ed.|62|e202214984|doi:10.1002/anie.202214984
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/ccdc.csd.cc2c0v6g
title: CCDC 2175555: Experimental Crystal Structure Determination

description: Related Article: Thangavel Vijayakanth, Supriya Sahoo, Premkumar Kothavade, Vijay Bhan Sharma, Dinesh Kabra, Jan K. Zaręba, Kadhiravan Shanmuganathan, Ramamoorthy Boomishankar|2023|Angew.Chem.,Int.Ed.|62|e202214984|doi:10.1002/anie.202214984
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/ccdc.csd.cc2c0wbm
title: CCDC 2175590: Experimental Crystal Structure Determination

description: Related Article: Cheolwon Jung, Sang Beom Choi, Jaewoo Park, Minji Jung, Jonghoon Kim, Hyunchul Oh, Jaheon Kim|2023|Chem.Commun.|59|4040|doi:10.1039/D2CC06797H
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: 10.25919/d3qt-pv03
title: Parkes observations for project P1054 semester 2023APRS_01

description: With this proposal we ask time to continue our timing follow-up campaign of pulsars discovered with the MeerKAT telescope. Twenty sources have been discovered in targeted observations of Fermi unidentified point sources, one in association with a Supernova Remnant, 13 in the Magellanic Clouds, 71 in Globular Clusters and 74 in a survey of the Galactic plane. A large fraction of the new discoveries are recycled pulsars (including at least one double neutron star system and several 'spider' binaries), or young pulsars. Timing observations have an essential role in exploiting the full potential of any pulsar discovery, allowing the precise measurement of rotational, astrometric and orbital parameters which, in turn, give us powerful tools to improve our understanding of the physics in extreme environments as well as of the population of neutron stars as a whole. The UWL receiver of the Parkes telescope is a sensitive, versatile instrument that is allowing us to successfully time these new sources, in the bright-end of TRAPUM discoveries.
DOI: 10.3886/e190781v1
title: Long Life-Long Learning English as a Foreign Language Education

description: Specifically in English as a Foreign Language Education, the "Long Life-Long Learning English as a Foreign Language Education" notion highlights the significance of lifelong language learning. The method acknowledges that learning a language is a continuous process that calls for consistent time and attention throughout one's life. It also recognizes that a learner's requirements and goals for language acquisition may change over time and that, as a result, they should have access to flexible learning options. Learners are given the tools they need to become more fluent, self-assured, and successful communicators in English via the Long Life-Long Learning method's advocacy of a flexible, individualized, and learner-centred approach to language instruction.
DOI: 10.17188/1754839
title: Materials Data on NbS6 by Materials Project

description: NbS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and two NbS4 clusters. In each NbS4 cluster, Nb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+0.67- atoms. All Nb–S bond lengths are 2.37 Å. S+0.67- is bonded in a distorted single-bond geometry to one Nb4+ atom.
DOI: 10.17188/1754841
title: Materials Data on TiN2 by Materials Project

description: TiN2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted body-centered cubic geometry to eight N2- atoms. All Ti–N bond lengths are 2.20 Å. There are five inequivalent N2- sites. In the first N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the third N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å. In the fifth N2- site, N2- is bonded in a 5-coordinate geometry to four Ti4+ and one N2- atom. The N–N bond length is 1.38 Å.
DOI: 10.17188/1754842
title: Materials Data on Li2Fe3CuO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754843
title: Materials Data on Ca2EuBeO5 by Materials Project

description: Ca2BeEuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.82 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. Eu is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Eu atoms. In the second O site, O is bonded in a 1-coordinate geometry to four equivalent Ca, one Be, and one Eu atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one Eu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent Eu atoms.
DOI: 10.17188/1754844
title: Materials Data on Cs2Se by Materials Project

description: Cs2Se is Cotunnite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cs–Se bond lengths are 3.60 Å. In the second Cs1+ site, Cs1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing CsSe4 tetrahedra. There are three shorter (3.60 Å) and one longer (3.91 Å) Cs–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to seven Cs1+ atoms.
DOI: 10.17188/1754845
title: Materials Data on S2(NO2)3 by Materials Project

description: (N2)3(SO3)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules and eight sulfur trioxide molecules.
DOI: 10.17188/1754847
title: Materials Data on Li3Cu2(WO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754848
title: Materials Data on Sm(AlAu)2 by Materials Project

description: Sm(AuAl)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.38 Å) and four longer (3.39 Å) Sm–Au bond lengths. There are four shorter (3.37 Å) and four longer (3.43 Å) Sm–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Sm and four equivalent Al atoms to form distorted AuSm4Al4 tetrahedra that share corners with twelve equivalent AlSm4Au4 tetrahedra, edges with two equivalent AlSm4Au4 tetrahedra, edges with four equivalent AuSm4Al4 tetrahedra, and faces with four equivalent AuSm4Al4 tetrahedra. All Au–Al bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Sm and five Al atoms. There are one shorter (2.49 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sm and four equivalent Au atoms to form distorted AlSm4Au4 tetrahedra that share corners with twelve equivalent AuSm4Al4 tetrahedra, edges with two equivalent AuSm4Al4 tetrahedra, edges with four equivalent AlSm4Au4 tetrahedra, and faces with four equivalent AlSm4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Sm and five Au atoms.
DOI: 10.17188/1754849
title: Materials Data on CsLu7S11 by Materials Project

description: CsLu7S11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.05 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Lu–S bond distances ranging from 2.60–2.79 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Lu–S bond distances ranging from 2.61–2.84 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–S bond distances ranging from 2.65–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third S2- site, S2- is bonded to five Lu3+ atoms to form SLu5 square pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Cs1+ and four Lu3+ atoms to form distorted SCsLu4 trigonal pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.
DOI: 10.17188/1754850
title: Materials Data on HfZrRu2 by Materials Project

description: HfZrRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfZrRu2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Ru atoms. Both Hf–Ru bond lengths are 2.30 Å. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.28 Å. Ru is bonded in a linear geometry to one Hf and one Zr atom.
DOI: 10.17188/1754851
title: Materials Data on Nd4Mn3NiO12 by Materials Project

description: Nd4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. All Mn–O bond lengths are 1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn+2.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn+2.67+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded to two Nd3+ and two Mn+2.67+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+, one Mn+2.67+, and one Ni4+ atom to form distorted corner-sharing ONd2MnNi tetrahedra.
DOI: 10.17188/1754852
title: Materials Data on Te4N5F21 by Materials Project

description: (N2)5(TeF5)8F2 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of ten ammonia molecules, two hydrofluoric acid molecules, and eight TeF5 clusters. In each TeF5 cluster, Te5+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.85–1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom.
DOI: 10.17188/1754853
title: Materials Data on Li3MnV(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations