cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701661
title: Materials Data on PPb2IO4 by Materials Project

description: Pb2PO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.00 Å. There are one shorter (3.68 Å) and one longer (3.82 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.11 Å. There are a spread of Pb–I bond distances ranging from 3.37–3.52 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and two equivalent I1- atoms. There are one shorter (3.82 Å) and one longer (3.97 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.76 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.88 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.83 Å. I1- is bonded in a 3-coordinate geometry to five Pb2+ and five O2- atoms.
DOI: 10.17188/1701662
title: Materials Data on Na5Mn2P2(CO7)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: 10.17188/1701663
title: Materials Data on Pr(Sn3Ru2)2 by Materials Project

description: Pr(Ru2Sn3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All Pr–Ru bond lengths are 3.32 Å. There are a spread of Pr–Sn bond distances ranging from 3.39–3.78 Å. Ru is bonded in a 7-coordinate geometry to one Pr, two equivalent Ru, and six Sn atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–Sn bond distances ranging from 2.61–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Pr and four equivalent Ru atoms.
DOI: 10.17188/1701664
title: Materials Data on Li32Mn11Cr5O48 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: 10.17188/1701665
title: Materials Data on LiMnCO4 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: 10.17188/1701666
title: Materials Data on MoWN3 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: 10.17188/1701667
title: Materials Data on P8H14PtN4ClO20 by Materials Project

description: PtP8N2H8O20Cl(NH3)2 crystallizes in the orthorhombic Pnn2 space group. The structure is zero-dimensional and consists of four ammonia molecules and two PtP8N2H8O20Cl clusters. In each PtP8N2H8O20Cl cluster, Pt2- is bonded in a square pyramidal geometry to four P5+ and one Cl1- atom. There are two shorter (2.40 Å) and two longer (2.43 Å) Pt–P bond lengths. The Pt–Cl bond length is 2.35 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.75 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to one Pt2- and three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.59 Å) and one longer (1.63 Å) P–O bond length. N+2.75- is bonded in a 1-coordinate geometry to one O2- atom. The N–O bond length is 3.13 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one N+2.75- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1701669
title: Materials Data on Ho5(SiSb)2 by Materials Project

description: Ho5(SiSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Si and three equivalent Sb atoms to form distorted HoSi3Sb3 pentagonal pyramids that share corners with three equivalent HoSi4Sb2 octahedra, corners with ten equivalent HoSi3Sb3 pentagonal pyramids, edges with seven equivalent HoSi3Sb3 pentagonal pyramids, faces with two equivalent HoSi4Sb2 octahedra, and faces with two equivalent HoSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ho–Si bond distances ranging from 2.94–3.02 Å. There are a spread of Ho–Sb bond distances ranging from 3.13–3.17 Å. In the second Ho site, Ho is bonded to four equivalent Si and two equivalent Sb atoms to form HoSi4Sb2 octahedra that share corners with four equivalent HoSi4Sb2 octahedra, corners with twelve equivalent HoSi3Sb3 pentagonal pyramids, and faces with eight equivalent HoSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.05 Å) and two longer (3.07 Å) Ho–Si bond lengths. Both Ho–Sb bond lengths are 3.10 Å. Si is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded to seven Ho atoms to form a mixture of distorted edge and corner-sharing SbHo7 pentagonal bipyramids.
DOI: 10.17188/1701670
title: Materials Data on Sc3Si3Rh by Materials Project

description: Sc3RhSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.94 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent RhSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent RhSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.89 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.88 Å. Rh3+ is bonded to four Si4- atoms to form RhSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent RhSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Rh–Si bond distances ranging from 2.39–2.55 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Rh3+, and two Si4- atoms. The Si–Si bond length is 2.44 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Rh3+, and one Si4- atom.
DOI: 10.17188/1701671
title: Materials Data on LiV6P7O24 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: 10.17188/1701672
title: Materials Data on Mn6Te5O16 by Materials Project

description: Mn6Te5O16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 2.15–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–75°. There are a spread of Mn–O bond distances ranging from 2.12–2.21 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.09 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Te4+ atom.
DOI: 10.17188/1701673
title: Materials Data on K2RbCoF6 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: 10.17188/1701674
title: Materials Data on La26Ga7Co10 by Materials Project

description: La26Co10Ga7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Co and two Ga atoms. There are a spread of La–Co bond distances ranging from 2.95–3.52 Å. There are one shorter (3.21 Å) and one longer (3.26 Å) La–Ga bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to two equivalent Co and four Ga atoms. Both La–Co bond lengths are 3.04 Å. There are a spread of La–Ga bond distances ranging from 3.18–3.62 Å. In the third La site, La is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) La–Co bond lengths. In the fourth La site, La is bonded to four Ga atoms to form edge-sharing LaGa4 tetrahedra. There are two shorter (3.07 Å) and two longer (3.12 Å) La–Ga bond lengths. In the fifth La site, La is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.69–3.07 Å. There are a spread of La–Ga bond distances ranging from 3.12–3.43 Å. In the sixth La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.86 Å) and two longer (3.27 Å) La–Co bond lengths. Both La–Ga bond lengths are 3.44 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Co–Ga bond length is 3.01 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight La atoms. In the third Co site, Co is bonded in a 10-coordinate geometry to eight La and two Co atoms. There are one shorter (2.73 Å) and one longer (2.86 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight La and one Co atom. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent La atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to ten La and one Co atom. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten La atoms.
DOI: 10.17188/1701675
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.77 Å. In the second Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with four equivalent MgSi4 tetrahedra, and edges with three equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the third Mg2+ site, Mg2+ is bonded to four Si4- atoms to form distorted MgSi4 tetrahedra that share corners with two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, an edgeedge with one MgSi4 tetrahedra, and edges with four equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–2.97 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.78 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Mg2+ atoms.
DOI: 10.17188/1701676
title: Materials Data on Ni(H3Cl)2 by Materials Project

description: Ni(H3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(H3Cl)2 ribbons oriented in the (-1, 0, 1) direction. Ni2+ is bonded in a hexagonal planar geometry to four equivalent H and two equivalent Cl1- atoms. All Ni–H bond lengths are 1.61 Å. Both Ni–Cl bond lengths are 2.15 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to one Ni2+ and one H atom. The H–H bond length is 0.83 Å. In the second H site, H is bonded in a bent 150 degrees geometry to one H and one Cl1- atom. The H–H bond length is 0.75 Å. The H–Cl bond length is 2.61 Å. Cl1- is bonded in a 2-coordinate geometry to one Ni2+ and one H atom.
DOI: 10.17188/1701677
title: Materials Data on In4SbTe3 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: 10.17188/1701678
title: Materials Data on VSi4Mo by Materials Project

description: VMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.50–2.71 Å. In the second V2+ site, V2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.52–2.72 Å. In the third V2+ site, V2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.50–2.71 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.69 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.68 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one V2+, four Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.71 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two V2+, three equivalent Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.70 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one V2+, four Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.71 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V2+, one Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.74 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent V2+, two Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V2+, one Mo6+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.72 Å.
DOI: 10.17188/1701679
title: Materials Data on TaB4W3 by Materials Project

description: TaW3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.36–2.53 Å. There are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.35–2.53 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.34–2.60 Å. In the third W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.50 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ta5+, six W+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.88 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ta5+, five W+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.86 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta5+, three W+2.33+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven W+2.33+ and two equivalent B3- atoms.
DOI: 10.17188/1701680
title: Materials Data on Li32Ti13Cr3O48 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: 10.17188/1701681
title: Materials Data on Mn3Nb2Cr3O16 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: 10.17188/1701682
title: Materials Data on KCa9Co(PO4)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