cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13684463
title: Additional file 5 of VirSorter2: a multi-classifier, expert-guided approach to detect diverse DNA and RNA viruses

description: Additional file 4. Manual inspection of contigs newly identified by VirSorter2 in Tara Oceans virome 85_SRF. The spreadsheet includes four tabs, including the list and characteristics of contigs ≥ 5kb selected for manual inspection (“Contigs ≥ 5kb - Manual inspection”), the DRAM-v annotation of these contigs (“Contigs ≥ 5kb - DRAM-v annotation”), the list and characteristics of contigs ≥ 5kb selected for manual inspection (“Contigs
DOI: 10.6084/m9.figshare.13684463.v1
title: Additional file 5 of VirSorter2: a multi-classifier, expert-guided approach to detect diverse DNA and RNA viruses

description: Additional file 4. Manual inspection of contigs newly identified by VirSorter2 in Tara Oceans virome 85_SRF. The spreadsheet includes four tabs, including the list and characteristics of contigs ≥ 5kb selected for manual inspection (“Contigs ≥ 5kb - Manual inspection”), the DRAM-v annotation of these contigs (“Contigs ≥ 5kb - DRAM-v annotation”), the list and characteristics of contigs ≥ 5kb selected for manual inspection (“Contigs
DOI: 10.17188/1722498
title: Materials Data on Si5(H2Cl)4 by Materials Project

description: Si5(H2Cl)4 is Protactinium structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two Si5(H2Cl)4 clusters. there are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a tetrahedral geometry to four equivalent Si+0.80- atoms. All Si–Si bond lengths are 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a trigonal non-coplanar geometry to one Si+0.80-, two H1+, and one Cl1- atom. Both Si–H bond lengths are 1.49 Å. The Si–Cl bond length is 2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si+0.80- atom. Cl1- is bonded in a single-bond geometry to one Si+0.80- atom.
DOI: 10.6084/m9.figshare.13684457.v1
title: Additional file 4 of VirSorter2: a multi-classifier, expert-guided approach to detect diverse DNA and RNA viruses

description: Additional file 3. First 20 rows of the “final-viral-score.tsv” VirSorter2 output file for Tara Oceans virome 85_SRF. VirSorter 2.0.beta was used with default parameters, including all classifiers and a minimum score cutoff of 0.5. The columns include first the sequence name, the score for each of the 5 classifiers, the maximum score for this sequence, the group yielding this maximum score, the sequence length, the number of hallmark gene(s) for the maximum score group, and the percentage of viral and cellular genes.
DOI: 10.17188/1722500
title: Materials Data on CrH6C3(S2N)3 by Materials Project

description: CrC3H6(NS2)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six CrC3H6(NS2)3 clusters. Cr3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.71 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one C4+ atom.
DOI: 10.17188/1722501
title: Materials Data on KSm(CO3)2 by Materials Project

description: KSm(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sm3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Sm3+, and one C4+ atom.
DOI: 10.6084/m9.figshare.13531591
title: Additional file 1 of Genome-wide identification and characterization of COMT gene family during the development of blueberry fruit

description: Additional file 1: Table S1. Gene characteristics of VcCOMTs in blueberry genome. Table S2. Specific primers of rapeseed VcCOMTs used in qRT-PCR assays.
DOI: 10.17188/1722502
title: Materials Data on GdB(SO4)3 by Materials Project

description: GdB(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom.
DOI: 10.6084/m9.figshare.13531591.v1
title: Additional file 1 of Genome-wide identification and characterization of COMT gene family during the development of blueberry fruit

description: Additional file 1: Table S1. Gene characteristics of VcCOMTs in blueberry genome. Table S2. Specific primers of rapeseed VcCOMTs used in qRT-PCR assays.
DOI: 10.17188/1722503
title: Materials Data on Li2AlAgF6 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: 10.6084/m9.figshare.13531603
title: Additional file 4 of Genome-wide identification and characterization of COMT gene family during the development of blueberry fruit

description: Additional file 4: Table S3. Lignin content of fruit development.
DOI: 10.6084/m9.figshare.13531603.v1
title: Additional file 4 of Genome-wide identification and characterization of COMT gene family during the development of blueberry fruit

description: Additional file 4: Table S3. Lignin content of fruit development.
DOI: 10.17188/1722504
title: Materials Data on H7C2N7O6 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: 10.17188/1722506
title: Materials Data on Na3CoO3 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: 10.17188/1722507
title: Materials Data on FeH12C2N2F5 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: 10.17188/1722508
title: Materials Data on Rb2HgAsI6 by Materials Project

description: Rb2HgAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent AsI6 octahedra. All Rb–I bond lengths are 4.25 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.11 Å. As2+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded to four equivalent Rb1+, one Hg2+, and one As2+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4HgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1722509
title: Materials Data on Cs3FeF6 by Materials Project

description: Cs3FeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent FeF6 octahedra. All Cs–F bond lengths are 3.42 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Fe3+ atom.
DOI: 10.17188/1722513
title: Materials Data on LiV3O4 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: 10.17188/1722515
title: Materials Data on V3(HO2)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: 10.17188/1722516
title: Materials Data on Zn(BrO6)2 by Materials Project

description: ZnO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hypobromous acid;dihydrate molecules and four zinc;hexahydrate molecules.
DOI: 10.17188/1722517
title: Materials Data on ZnSnS3 by Materials Project

description: ZnSnS3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent SnS6 octahedra, corners with six equivalent ZnS6 octahedra, edges with three equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are three shorter (2.44 Å) and three longer (2.66 Å) Zn–S bond lengths. Sn4+ is bonded to six equivalent S2- atoms to form distorted SnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with six equivalent SnS6 octahedra, edges with three equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are three shorter (2.54 Å) and three longer (2.68 Å) Sn–S bond lengths. S2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SZn2Sn2 trigonal pyramids.
DOI: 10.17188/1722518
title: Materials Data on LaAlNi4 by Materials Project

description: LaNi4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.98–3.23 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) La–Al bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, six Ni, and three equivalent Al atoms to form distorted NiLa3Al3Ni6 cuboctahedra that share corners with twelve NiLa4Al2Ni6 cuboctahedra, edges with six equivalent NiLa3Al3Ni6 cuboctahedra, and faces with twenty NiLa3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with twenty NiLa3Al3Ni6 cuboctahedra, edges with ten NiLa4Al2Ni6 cuboctahedra, and faces with sixteen NiLa3Al3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. Both Ni–Al bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with twenty NiLa3Al3Ni6 cuboctahedra, edges with ten NiLa4Al2Ni6 cuboctahedra, and faces with sixteen NiLa3Al3Ni6 cuboctahedra. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms.
DOI: 10.17188/1722519
title: Materials Data on MnZn(GeO3)2 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: 10.17188/1722521
title: Materials Data on Ni5H2Se6(ClO4)4 by Materials Project

description: Ni5H2Se6(O4Cl)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to four O2- and two Cl1- atoms to form edge-sharing NiCl2O4 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. There are one shorter (2.36 Å) and one longer (2.45 Å) Ni–Cl bond lengths. In the second Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. The Ni–Cl bond length is 2.39 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. There are two shorter (2.04 Å) and two longer (2.22 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.45 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.80 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.80+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+2.80+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Ni+2.80+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+3.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ni+2.80+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ni+2.80+ atoms.
DOI: 10.17188/1722522
title: Materials Data on Li2Ti3NiO8 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: 10.17188/1722523
title: Materials Data on TiInPd2 by Materials Project

description: Pd2TiIn is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ti–Pd bond lengths are 2.71 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Pd–In bond lengths are 2.93 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.25919/9xzs-1h17
title: Parkes observations for project P885 semester 2020OCTS_11

description: We propose to continue observing the magnetars 1E 1547.0?5408 and PSR J1622?4950 weekly, to track their rotation, flux density, and polarisation. The revolutionary UWL capabilities promise new opportunities to disentangle still mysterious radio emission mechanisms in magnetars. This promise is supported by the recent follow up of XTE J1810?197, again a radio magnetar after 10 years dormant, and of the hot-off-the-press magnetar Swift J1818.0?1607, for which our observations with the UWL receiver are providing unique and tantalizing measurements of radio spectrum and polarisation.
DOI: 10.17188/1722524
title: Materials Data on Cr4CoCuS8 by Materials Project

description: Cr4CoCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Cr–S bond lengths. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.22 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.
DOI: 10.17188/1722525
title: Materials Data on LuMgVS4 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: 10.17188/1722526
title: Materials Data on BeNF3 by Materials Project

description: BeF2NF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four monofluoroamine molecules and two BeF2 ribbons oriented in the (1, 0, 0) direction. In each BeF2 ribbon, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.54 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.54 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1722527
title: Materials Data on Li2Mn3F8 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: 10.17188/1722528
title: Materials Data on SiO2 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