cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717237
title: Materials Data on CsInP2O7 by Materials Project

description: CsInP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.55 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. 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 three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom.
DOI: 10.17188/1717238
title: Materials Data on LiV(IO4)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: 10.17188/1717239
title: Materials Data on Co3PtF6 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: 10.17188/1717240
title: Materials Data on U2Si3Ir by Materials Project

description: U2IrSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.04 Å. In the second U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.06 Å. Ir3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Ir–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six U+4.50+, two equivalent Ir3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to six U+4.50+, one Ir3+, and two equivalent Si4- atoms.
DOI: 10.17188/1717241
title: Materials Data on La(Al5Ru)2 by Materials Project

description: La(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All La–Ru bond lengths are 3.51 Å. There are a spread of La–Al bond distances ranging from 3.22–3.68 Å. Ru is bonded in a 10-coordinate geometry to two equivalent La and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.59–2.79 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one La, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent La, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.90 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.90 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent La, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.68 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one La, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1717242
title: Materials Data on Fe13(NiO10)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: 10.17188/1717243
title: Materials Data on FeSO11 by Materials Project

description: (FeO6)2(SO4)2O2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chebi:30649 molecules, four sulfuric acid molecules, and four water molecules.
DOI: 10.17188/1717244
title: Materials Data on Li(SeO3)2 by Materials Project

description: Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. In the second Se site, Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Se atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Li and two Se atoms.
DOI: 10.17188/1717245
title: Materials Data on SrC2S2N2O3 by Materials Project

description: SrC2N2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SrC2N2S2O3 sheet oriented in the (-1, 0, 2) direction. Sr2+ is bonded to four N and two O2- atoms to form distorted edge-sharing SrN4O2 octahedra. There are a spread of Sr–N bond distances ranging from 2.57–2.70 Å. There are one shorter (2.54 Å) and one longer (2.73 Å) Sr–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one C4+ atom. In the second N site, N is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S2- atom.
DOI: 10.17188/1717246
title: Materials Data on Eu2HoTaO6 by Materials Project

description: HoEu2TaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ho–O bond distances ranging from 2.24–2.26 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.47–2.95 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+, two equivalent Eu2+, and one Ta5+ atom to form distorted corner-sharing OEu2HoTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ho3+, three equivalent Eu2+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ho3+, three equivalent Eu2+, and one Ta5+ atom.
DOI: 10.17188/1717248
title: Materials Data on CoAg(N3O4)2 by Materials Project

description: CoAg(NO2)4N2 crystallizes in the tetragonal P4/nnc space group. The structure is zero-dimensional and consists of four ammonia molecules, two cobalt molecules, and two Ag(NO2)4 clusters. In each Ag(NO2)4 cluster, Ag1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ag–O bond lengths are 2.54 Å. N2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N2+ atom.
DOI: 10.17188/1717249
title: Materials Data on LiBeB by Materials Project

description: LiBeB crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six Be2+ and three B3- atoms. There are a spread of Li–Be bond distances ranging from 2.13–2.18 Å. There are one shorter (2.07 Å) and two longer (2.36 Å) Li–B bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Li–B bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four Be2+ and three B3- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–Be bond lengths. There are two shorter (2.08 Å) and one longer (2.28 Å) Li–B bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.06–2.43 Å. In the second Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.01–2.22 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Li1+ and six Be2+ atoms. In the second B3- site, B3- is bonded to four Li1+ and two equivalent B3- atoms to form distorted edge-sharing BLi4B2 tetrahedra. Both B–B bond lengths are 2.02 Å. In the third B3- site, B3- is bonded in a 4-coordinate geometry to seven Li1+, four Be2+, and two equivalent B3- atoms.
DOI: 10.17188/1717250
title: Materials Data on PdN2 by Materials Project

description: PdN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent N1- atoms to form PdN6 octahedra that share corners with twelve equivalent PdN6 octahedra and corners with six equivalent NPd3N tetrahedra. The corner-sharing octahedral tilt angles are 74°. All Pd–N bond lengths are 2.27 Å. N1- is bonded to three equivalent Pd2+ and one N1- atom to form NPd3N tetrahedra that share corners with three equivalent PdN6 octahedra and corners with fifteen equivalent NPd3N tetrahedra. The corner-sharing octahedral tilt angles are 67°. The N–N bond length is 1.21 Å.
DOI: 10.17188/1717251
title: Materials Data on Mn2Pt2O5 by Materials Project

description: Mn2Pt2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.05 Å) and four longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pt–O bond lengths are 2.16 Å. In the second Pt3+ site, Pt3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn2+ and two equivalent Pt3+ atoms to form OMn2Pt2 tetrahedra that share corners with two equivalent OMn2Pt4 octahedra, corners with ten equivalent OMn2Pt2 tetrahedra, and edges with five equivalent OMn2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Pt3+ atoms to form OMn2Pt4 octahedra that share corners with four equivalent OMn2Pt4 octahedra, corners with eight equivalent OMn2Pt2 tetrahedra, and edges with four equivalent OMn2Pt4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717252
title: Materials Data on Ca5Rh by Materials Project

description: Ca5Rh crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Rh sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to one Rh atom. The Ca–Rh bond length is 3.23 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Ca–Rh bond lengths. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Rh atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1717253
title: Materials Data on ThV2O7 by Materials Project

description: ThV2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.72 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.76 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) V–O bond length. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom.
DOI: 10.17188/1717254
title: Materials Data on Li4Mn3CoO8 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: 10.17188/1717255
title: Materials Data on ZrH6O3F4 by Materials Project

description: ZrH4(OF2)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one ZrH4(OF2)2 framework. In the ZrH4(OF2)2 framework, Zr4+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.05–2.20 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom.
DOI: 10.17188/1717256
title: Materials Data on CoH4(ClO)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: 10.17188/1717257
title: Materials Data on NdSi3Ru by Materials Project

description: NdRuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd2+ is bonded to twelve Si+1.33- atoms to form a mixture of face, edge, and corner-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.10–3.36 Å. Ru2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.37 Å) Ru–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Nd2+, one Ru2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.63 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Nd2+, two equivalent Ru2+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1717258
title: Materials Data on Ca2GaPd2 by Materials Project

description: Ca2Pd2Ga crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ca and two equivalent Ga atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Pd–Ga bond lengths. Ga is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1717259
title: Materials Data on Li4Co3NiO8 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: 10.17188/1717260
title: Materials Data on Zn(FeO2)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: 10.17188/1717261
title: Materials Data on Zr2TcAg by Materials Project

description: Zr2TcAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcAg ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Ag atom. The Zr–Tc bond length is 2.26 Å. The Zr–Ag bond length is 2.88 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Ag is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1717262
title: Materials Data on HfMnO3 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