cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700403
title: Materials Data on ThV2PbO8 by Materials Project

description: ThV2PbO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.65 Å. There are two 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 1.72–1.79 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 1.69–1.77 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+, one V5+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.
DOI: 10.17188/1700404
title: Materials Data on Rb3NpH8O9 by Materials Project

description: Rb3NpH8O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (3.01 Å) and two longer (3.14 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.20 Å. Np7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.90–2.40 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np7+ and two H1+ atoms.
DOI: 10.17188/1700405
title: Materials Data on ZrCrCuS4 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: 10.17188/1700406
title: Materials Data on Pr2P3H5WO9 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: 10.17188/1700407
title: Materials Data on Li3VF5 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: 10.17188/1700408
title: Materials Data on ThInCu2 by Materials Project

description: ThCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Th–Cu bond lengths are 2.96 Å. All Th–In bond lengths are 3.42 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent In atoms. All Cu–In bond lengths are 2.96 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Th and eight equivalent Cu atoms.
DOI: 10.17188/1700409
title: Materials Data on CoI(NO)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: 10.17188/1700410
title: Materials Data on Y2O3 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: 10.17188/1700411
title: Materials Data on NaTl by Materials Project

description: NaTl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to three equivalent Na and eight Tl atoms. There are two shorter (3.45 Å) and one longer (3.70 Å) Na–Na bond lengths. There are a spread of Na–Tl bond distances ranging from 3.19–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to eight equivalent Na and four Tl atoms to form a mixture of face, edge, and corner-sharing TlNa8Tl4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Tl atoms.
DOI: 10.17188/1700412
title: Materials Data on MnCoSnPd by Materials Project

description: MnCoPdSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Pd, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.70 Å. All Mn–Pd bond lengths are 2.70 Å. All Mn–Sn bond lengths are 3.12 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.70 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Co, and four equivalent Pd atoms.
DOI: 10.17188/1700413
title: Materials Data on LiGd2Ga by Materials Project

description: LiGd2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Li–Gd bond lengths are 3.16 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Gd–Ga bond lengths are 3.16 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1700414
title: Materials Data on Sm2Fe17N3 by Materials Project

description: Sm2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.33 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1700416
title: Materials Data on Ge7(H2O11)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: 10.17188/1700417
title: Materials Data on CuCO3 by Materials Project

description: CuCO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CuCO3 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.01 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1700420
title: Materials Data on Cs4U3Si4O17 by Materials Project

description: Cs4U3Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.25 Å. There are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of U–O bond distances ranging from 2.14–2.26 Å. In the second U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.08 Å) and four longer (2.22 Å) U–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one U+4.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one U+4.67+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one U+4.67+, and one Si4+ atom.
DOI: 10.17188/1700421
title: Materials Data on Li3Fe2OF5 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: 10.17188/1700422
title: Materials Data on Mo3Se4 by Materials Project

description: Mo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.47–2.77 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.41–2.94 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.45–3.03 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a T-shaped geometry to three Mo+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to three equivalent Mo+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.
DOI: 10.17188/1700423
title: Materials Data on Nb9Ni4Ge by Materials Project

description: Nb9Ni4Ge is beta Uranium-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ni atoms. Both Nb–Nb bond lengths are 2.54 Å. All Nb–Ni bond lengths are 2.76 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to two Nb and five Ni atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.77–2.85 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to one Nb, three Ni, and two equivalent Ge atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Nb–Ni bond lengths. Both Nb–Ge bond lengths are 2.76 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Nb and four Ni atoms to form NiNb8Ni4 cuboctahedra that share corners with six NiNb8Ni4 cuboctahedra and faces with six NiNb10Ni2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to ten Nb and two equivalent Ni atoms to form NiNb10Ni2 cuboctahedra that share corners with six NiNb8Ni4 cuboctahedra, edges with three equivalent NiNb10Ni2 cuboctahedra, and faces with eight NiNb10Ni2 cuboctahedra. Ge is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å.
DOI: 10.17188/1700424
title: Materials Data on YbTcO3 by Materials Project

description: YbTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Yb–O bond lengths are 2.76 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Tc3+ atoms.
DOI: 10.17188/1700425
title: Materials Data on VCoP by Materials Project

description: VCoP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent P3- atoms to form distorted VP5 trigonal bipyramids that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent VP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent VP5 trigonal bipyramids. There are a spread of V–P bond distances ranging from 2.42–2.53 Å. Co1+ is bonded to four equivalent P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent VP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent VP5 trigonal bipyramids. There are three shorter (2.22 Å) and one longer (2.25 Å) Co–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1700426
title: Materials Data on MgPO7 by Materials Project

description: MgPO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.43 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a linear geometry to one Mg and one P atom. In the seventh O site, O is bonded in a water-like geometry to one Mg and one O atom.
DOI: 10.17188/1700429
title: Materials Data on Ho2IrAu by Materials Project

description: Ho2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Ho–Ir bond lengths are 3.03 Å. All Ho–Au bond lengths are 3.03 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1700430
title: Materials Data on La14Mn15O48 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: 10.17188/1700431
title: Materials Data on Sr24Fe16O55 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: 10.17188/1700433
title: Materials Data on NaNd(MoO4)2 by Materials Project

description: NaNd(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.58 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.50 Å) Nd–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1700434
title: Materials Data on Li2V3CoO8 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: 10.17188/1700435
title: Materials Data on TmTe3 by Materials Project

description: TmTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TmTe3 sheets oriented in the (0, 1, 0) direction. Tm3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Tm–Te bond distances ranging from 3.17–3.27 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Tm3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four equivalent Te1- atoms.
DOI: 10.17188/1700436
title: Materials Data on CeSe2 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: 10.17188/1700437
title: Materials Data on CsI by Materials Project

description: CsI is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Cs–I bond lengths are 4.04 Å. I1- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.
DOI: 10.17188/1700438
title: Materials Data on K2Mo7O20 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: 10.17188/1700439
title: Materials Data on Rb2TlAgCl6 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