cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652187
title: Materials Data on NiP4N2O19 by Materials Project

description: NiO6NiP8(NO13)2(NO)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules, two oxygen molecules, one NiO6 cluster, and one NiP8(NO13)2 cluster. In the NiO6 cluster, Ni is bonded in a linear geometry to two equivalent O atoms. Both Ni–O bond lengths are 1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In the NiP8(NO13)2 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Ni–O bond length. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.66 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.
DOI: 10.17188/1652188
title: Materials Data on ZnMo2O5 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: 10.17188/1652189
title: Materials Data on Mg2VWO6 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: 10.17188/1652190
title: Materials Data on KFeI3 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: 10.17188/1652193
title: Materials Data on Cs2KPdF6 by Materials Project

description: Cs2KPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.25 Å) and eight longer (3.34 Å) Cs–F bond lengths. K is bonded to six F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.59 Å) K–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.23 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom. In the second F site, F is bonded to four equivalent Cs, one K, and one Pd atom to form a mixture of distorted edge and corner-sharing FCs4KPd octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1652194
title: Materials Data on LiMn4(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
DOI: 10.17188/1652195
title: Materials Data on Eu3YMn4O12 by Materials Project

description: Eu3YMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.66 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.71 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.75 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.63 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Eu+2.67+, one Y3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Eu+2.67+, one Y3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Eu+2.67+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu+2.67+, one Y3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Eu+2.67+, one Y3+, and two equivalent Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu+2.67+, one Y3+, and two equivalent Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Eu+2.67+ and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu+2.67+ and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1652197
title: Materials Data on LiCoPO4 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: 10.17188/1652198
title: Materials Data on Ba2YMn3O7 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: 10.17188/1652199
title: Materials Data on Dy2MgS4 by Materials Project

description: MgDy2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.61 Å) and four longer (3.14 Å) Mg–S bond lengths. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Dy3+ atoms.
DOI: 10.17188/1652200
title: Materials Data on Sr9(NiO3)7 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: 10.17188/1652201
title: Materials Data on KZrCuTe3 by Materials Project

description: KCuZrTe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.98 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share corners with two equivalent ZrTe6 octahedra, edges with two equivalent ZrTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Zr–Te bond distances ranging from 2.82–3.14 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent ZrTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1652202
title: Materials Data on CrPdBr4N5Cl by Materials Project

description: PdCrN5Cl(Br)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, four palladium molecules, and four CrN5Cl clusters. In each CrN5Cl cluster, Cr6+ is bonded in a 4-coordinate geometry to three N3- and one Cl1- atom. There is two shorter (1.62 Å) and one longer (2.21 Å) Cr–N bond length. The Cr–Cl bond length is 2.16 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Cr6+ atom. In the second N3- site, N3- is bonded in a T-shaped geometry to one Cr6+ and two equivalent N3- atoms. Both N–N bond lengths are 1.20 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1652203
title: Materials Data on Mn3C by Materials Project

description: Mn3C is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Mn3C sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent C atoms. There is one shorter (1.98 Å) and one longer (2.00 Å) Mn–C bond length. In the second Mn site, Mn is bonded in a bent 150 degrees geometry to two equivalent C atoms. There is one shorter (1.95 Å) and one longer (1.99 Å) Mn–C bond length. C is bonded in a 6-coordinate geometry to six Mn atoms.
DOI: 10.17188/1652204
title: Materials Data on Sr2LiTeO6 by Materials Project

description: LiSr2TeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.96 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. All Te–O bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, four equivalent Sr, and one Te atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, four equivalent Sr, and one Te atom. In the third O site, O is bonded in a distorted linear geometry to one Li, four equivalent Sr, and one Te atom.
DOI: 10.17188/1652205
title: Materials Data on CdCN2 by Materials Project

description: CdCN2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three methane molecules; three Cd sheets oriented in the (0, 0, 1) direction; and three N2 sheets oriented in the (0, 0, 1) direction. In each Cd sheet, Cd2+ is bonded in a hexagonal planar geometry to six equivalent Cd2+ atoms. All Cd–Cd bond lengths are 2.54 Å. In each N2 sheet, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All N–N bond lengths are 1.64 Å.
DOI: 10.17188/1652206
title: Materials Data on La(ClO3)3 by Materials Project

description: LaO3(ClO2)3 is Upper Bainite-like structured and crystallizes in the orthorhombic Ama2 space group. The structure is zero-dimensional and consists of twelve hypochlorous acid;hydrate molecules and four LaO3 clusters. In each LaO3 cluster, La is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.06 Å) and two longer (2.11 Å) La–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one La atom. In the second O site, O is bonded in a single-bond geometry to one La atom. In the third O site, O is bonded in a single-bond geometry to one La atom.
DOI: 10.17188/1652207
title: Materials Data on HfGeMo by Materials Project

description: HfMoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Ge atoms. There are two shorter (2.99 Å) and two longer (3.13 Å) Hf–Mo bond lengths. There are a spread of Hf–Ge bond distances ranging from 2.77–2.94 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.57–2.72 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mo atoms.
DOI: 10.17188/1652208
title: Materials Data on TlSbO3 by Materials Project

description: TlSbO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TlSbO3 sheet oriented in the (1, 0, 0) direction. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.47–3.27 Å. Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+, one Sb5+, and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tl1+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sb5+ and one O2- atom.
DOI: 10.17188/1652209
title: Materials Data on Li4MnV(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
DOI: 10.17188/1652210
title: Materials Data on GdCo5 by Materials Project

description: GdCo5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Gd–Co bond distances ranging from 2.84–3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Gd and six Co atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Gd and eight Co atoms to form a mixture of face, edge, and corner-sharing CoGd4Co8 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the third Co site, Co is bonded to four equivalent Gd and eight Co atoms to form a mixture of face, edge, and corner-sharing CoGd4Co8 cuboctahedra. Both Co–Co bond lengths are 2.47 Å.
DOI: 10.17188/1652212
title: Materials Data on DyU3 by Materials Project

description: U3Dy is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Dy atoms to form UDy4U8 cuboctahedra that share corners with twelve equivalent UDy4U8 cuboctahedra, edges with eight equivalent DyU12 cuboctahedra, edges with sixteen UDy4U8 cuboctahedra, faces with four equivalent DyU12 cuboctahedra, and faces with fourteen UDy4U8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.24 Å) U–U bond lengths. All U–Dy bond lengths are 3.24 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Dy atoms to form distorted UDy4U8 cuboctahedra that share corners with four equivalent UDy4U8 cuboctahedra, corners with eight equivalent DyU12 cuboctahedra, edges with twenty-four UDy4U8 cuboctahedra, faces with six equivalent DyU12 cuboctahedra, and faces with twelve UDy4U8 cuboctahedra. All U–Dy bond lengths are 3.11 Å. Dy is bonded to twelve U atoms to form DyU12 cuboctahedra that share corners with four equivalent DyU12 cuboctahedra, corners with eight equivalent UDy4U8 cuboctahedra, edges with eight equivalent DyU12 cuboctahedra, edges with sixteen equivalent UDy4U8 cuboctahedra, faces with four equivalent DyU12 cuboctahedra, and faces with fourteen UDy4U8 cuboctahedra.
DOI: 10.17188/1652214
title: Materials Data on Ba3(RuN2)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: 10.17188/1652215
title: Materials Data on Li4Mn3Cu2Sn3O16 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: 10.17188/1652216
title: Materials Data on LiFe4(BO3)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: 10.17188/1652217
title: Materials Data on NaLi2MnF6 by Materials Project

description: (Li)2NaMnF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one NaMnF6 framework. In the NaMnF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.16 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.93 Å. F1- is bonded in a linear geometry to one Na1+ and one Mn3+ atom.
DOI: 10.17188/1652218
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 is Titanium Disilicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a distorted q6 geometry to ten equivalent Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.14–3.41 Å. Sb1- is bonded in a 10-coordinate geometry to five equivalent Mg2+ and five equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.34 Å.
DOI: 10.17188/1652219
title: Materials Data on CeGaCu4 by Materials Project

description: CeCu4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to fourteen Cu and four equivalent Ga atoms. There are a spread of Ce–Cu bond distances ranging from 2.95–3.30 Å. All Ce–Ga bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Ga atoms. All Cu–Cu bond lengths are 2.55 Å. Both Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe4Cu8 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with four equivalent GaCe4Cu8 cuboctahedra, edges with six equivalent CuCe4Ga2Cu6 cuboctahedra, faces with four equivalent GaCe4Cu8 cuboctahedra, and faces with six equivalent CuCe4Ga2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. Both Cu–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Ce and eight Cu atoms to form distorted GaCe4Cu8 cuboctahedra that share corners with eight equivalent CuCe4Ga2Cu6 cuboctahedra, corners with eight equivalent GaCe4Cu8 cuboctahedra, edges with two equivalent GaCe4Cu8 cuboctahedra, edges with eight equivalent CuCe4Ga2Cu6 cuboctahedra, faces with two equivalent GaCe4Cu8 cuboctahedra, and faces with eight equivalent CuCe4Ga2Cu6 cuboctahedra.
DOI: 10.17188/1652220
title: Materials Data on NiPbF6 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