cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720504
title: Materials Data on Ti2AlW by Materials Project

description: Ti2WAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2WAl ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one W and one Al atom. The Ti–W bond length is 2.20 Å. The Ti–Al bond length is 2.71 Å. W is bonded in a linear geometry to two equivalent Ti atoms. Al is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1720505
title: Materials Data on LiFePO4 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: 10.17188/1720506
title: Materials Data on Sr3Mg by Materials Project

description: Sr3Mg is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Sr–Sr bond lengths are 3.85 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Mg atoms. All Sr–Mg bond lengths are 3.85 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1720507
title: Materials Data on Mn5(FeO3)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: 10.17188/1720508
title: Materials Data on Li4CrF6 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: 10.17188/1720509
title: Materials Data on HfTaRu2 by Materials Project

description: HfTaRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTaRu2 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 2.32 Å. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.21 Å. Ru is bonded in a linear geometry to one Hf and one Ta atom.
DOI: 10.17188/1720510
title: Materials Data on CSNCl2F5 by Materials Project

description: CNSCl2F5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two n-(pentafluorosulfanyl)-(dichloro)methanimide molecules. C4+ is bonded in a trigonal planar geometry to one N5+ and two Cl1- atoms. The C–N bond length is 1.27 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–Cl bond length. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.71 Å. S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.61–1.63 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1720511
title: Materials Data on Er2MgTc by Materials Project

description: MgEr2Tc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Er and six equivalent Tc atoms. All Mg–Er bond lengths are 3.06 Å. All Mg–Tc bond lengths are 3.54 Å. Er is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tc atoms. All Er–Tc bond lengths are 3.06 Å. Tc is bonded in a body-centered cubic geometry to six equivalent Mg and eight equivalent Er atoms.
DOI: 10.17188/1720512
title: Materials Data on NaMg2Tl by Materials Project

description: NaMg2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaMg2Tl ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Mg atoms. Both Na–Mg bond lengths are 3.12 Å. Mg is bonded in a linear geometry to one Na and one Tl atom. The Mg–Tl bond length is 3.00 Å. Tl is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1720513
title: Materials Data on DyTmMn4 by Materials Project

description: TmDyMn4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to three equivalent Tm, one Dy, and twelve Mn atoms. All Tm–Tm bond lengths are 3.12 Å. The Tm–Dy bond length is 3.13 Å. There are three shorter (2.97 Å) and nine longer (2.98 Å) Tm–Mn bond lengths. Dy is bonded in a 12-coordinate geometry to one Tm, three equivalent Dy, and twelve Mn atoms. All Dy–Dy bond lengths are 3.12 Å. There are a spread of Dy–Mn bond distances ranging from 2.99–3.01 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Dy and six equivalent Mn atoms to form MnDy6Mn6 cuboctahedra that share corners with twelve equivalent MnDy3Tm3Mn6 cuboctahedra, edges with six equivalent MnDy6Mn6 cuboctahedra, and faces with twenty MnTm6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. In the second Mn site, Mn is bonded to six equivalent Tm and six equivalent Mn atoms to form MnTm6Mn6 cuboctahedra that share corners with twelve equivalent MnDy3Tm3Mn6 cuboctahedra, edges with six equivalent MnTm6Mn6 cuboctahedra, and faces with twenty MnDy6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.55 Å. In the third Mn site, Mn is bonded to three equivalent Tm, three equivalent Dy, and six Mn atoms to form MnDy3Tm3Mn6 cuboctahedra that share corners with eighteen MnDy6Mn6 cuboctahedra, edges with six equivalent MnDy3Tm3Mn6 cuboctahedra, and faces with eighteen MnDy6Mn6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.57 Å) Mn–Mn bond lengths.
DOI: 10.17188/1720514
title: Materials Data on Si3C10NO7 by Materials Project

description: (C)7C3NSi3O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four benzene molecules; four methane molecules; and one Si3O7 sheet oriented in the (0, 0, 1) direction. In the Si3O7 sheet, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1720515
title: Materials Data on Li9Fe4(BO3)8 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: 10.17188/1720516
title: Materials Data on Sc2Au by Materials Project

description: Sc2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Au atoms to form a mixture of corner and edge-sharing ScAu4 tetrahedra. There are a spread of Sc–Au bond distances ranging from 2.72–2.86 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Sc–Au bond distances ranging from 2.81–3.35 Å. Au is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1720517
title: Materials Data on TiCrAgS4 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: 10.17188/1720518
title: Materials Data on Mg16Al12S by Materials Project

description: Mg16Al12S crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.26 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.10 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, five Al, and one S atom. There are a spread of Mg–Al bond distances ranging from 3.01–3.20 Å. The Mg–S bond length is 2.58 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg, six equivalent Al, and one S atom. All Mg–Al bond lengths are 3.04 Å. The Mg–S bond length is 3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.08 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to four Mg atoms.
DOI: 10.17188/1720519
title: Materials Data on RhO3 by Materials Project

description: RhO3 crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of three RhO3 clusters. Rh is bonded in a trigonal planar geometry to three equivalent O atoms. All Rh–O bond lengths are 1.75 Å. O is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1720520
title: Materials Data on NbO2 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: 10.17188/1720521
title: Materials Data on Na2CuC3 by Materials Project

description: Na2CuC3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four C+1.33- atoms. There are two shorter (2.52 Å) and two longer (2.58 Å) Na–C bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent C+1.33- atoms. All Cu–C bond lengths are 2.24 Å. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to four equivalent Na1+ and two equivalent C+1.33- atoms to form edge-sharing CNa4C2 octahedra. Both C–C bond lengths are 1.32 Å. In the second C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Cu2+, and one C+1.33- atom.
DOI: 10.17188/1720522
title: Materials Data on K2Al2Si3(HO5)2 by Materials Project

description: K2Al2Si3O10H2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one K2Al2Si3O10 framework. In the K2Al2Si3O10 framework, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1720523
title: Materials Data on SiPbN2 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: 10.17188/1720524
title: Materials Data on Hf2ReRu by Materials Project

description: Hf2ReRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2ReRu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Ru atom. The Hf–Re bond length is 2.53 Å. The Hf–Ru bond length is 2.30 Å. Re is bonded in a linear geometry to two equivalent Hf atoms. Ru is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1720528
title: Materials Data on SnCNCl3 by Materials Project

description: CNSn2Cl5CNCl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one cyanogen chloride molecule; one hydrogen cyanide molecule; and one Sn2Cl5 sheet oriented in the (1, 0, 0) direction. In the Sn2Cl5 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal bipyramidal geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.34–2.63 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.60–2.86 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms.
DOI: 10.17188/1720529
title: Materials Data on Eu5Sb3 by Materials Project

description: Eu5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Eu–Sb bond lengths are 3.39 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Eu–Sb bond distances ranging from 3.21–3.76 Å. Sb is bonded in a 9-coordinate geometry to nine Eu atoms.
DOI: 10.17188/1720530
title: Materials Data on AlP2H12N3O8 by Materials Project

description: Al(PO4)2(NH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twelve ammonium molecules and one Al(PO4)2 sheet oriented in the (1, 0, 0) direction. In the Al(PO4)2 sheet, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom.
DOI: 10.17188/1720531
title: Materials Data on K3NaS2 by Materials Project

description: K3NaS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (3.46 Å) and three longer (3.48 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a distorted trigonal planar geometry to five S2- atoms. There are three shorter (2.94 Å) and two longer (3.69 Å) K–S bond lengths. Na1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Na–S bond lengths are 2.94 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to eight K1+ and three equivalent Na1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to nine K1+ atoms.
DOI: 10.17188/1720532
title: Materials Data on YBr3O10 by Materials Project

description: YO8Br3O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one YO8Br3 sheet oriented in the (1, 0, -1) direction. In the YO8Br3 sheet, Y is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.74 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.73 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.82 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.74 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one Br atom. The O–Br bond length is 1.74 Å. In the seventh O site, O is bonded in a water-like geometry to one O and one Br atom. The O–O bond length is 1.31 Å. The O–Br bond length is 2.44 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 150 degrees geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1720533
title: Materials Data on Li4Fe2TeWO12 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: 10.17188/1720534
title: Materials Data on Ti6P2O by Materials Project

description: Ti6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted single-bond geometry to three equivalent P and one O atom. There are two shorter (2.53 Å) and one longer (2.99 Å) Ti–P bond lengths. The Ti–O bond length is 2.09 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.52 Å) and one longer (2.60 Å) Ti–P bond lengths. Both Ti–O bond lengths are 2.16 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.48 Å) and one longer (2.57 Å) Ti–P bond lengths. P is bonded in a 9-coordinate geometry to nine Ti atoms. O is bonded to six Ti atoms to form edge-sharing OTi6 octahedra.
DOI: 10.17188/1720535
title: Materials Data on Li3MnCo3O8 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