cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700468
title: Materials Data on Li2Sm5Sn7 by Materials Project

description: Li2Sm5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to one Sm and six Sn atoms. The Li–Sm bond length is 3.33 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.32 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to one Sm and five Sn atoms. The Li–Sm bond length is 3.41 Å. There are a spread of Li–Sn bond distances ranging from 2.89–3.04 Å. There are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.19–3.56 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.60 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.12–3.83 Å. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.16–3.57 Å. In the fifth Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.12–3.35 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Sm, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Sm, and two Sn atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Sm, and two Sn atoms. The Sn–Sn bond length is 2.95 Å. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to three Li, five Sm, and two Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Sm, and three Sn atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Sm, and three Sn atoms. There are one shorter (3.00 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Sm, and three Sn atoms.
DOI: 10.17188/1700469
title: Materials Data on LiGeSbTe3 by Materials Project

description: LiGeSbTe3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (3.01 Å) and three longer (3.07 Å) Li–Te bond lengths. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent LiTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent LiTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.92 Å) and three longer (3.14 Å) Ge–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent LiTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent LiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.07 Å) and three longer (3.11 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form distorted TeLi3Sb3 octahedra that share corners with six TeGe3Sb3 octahedra and edges with twelve TeLi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Te2- site, Te2- is bonded to three equivalent Li1+ and three equivalent Ge2+ atoms to form a mixture of corner and edge-sharing TeLi3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.
DOI: 10.17188/1700470
title: Materials Data on K by Materials Project

description: K crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight equivalent K atoms. All K–K bond lengths are 4.61 Å. In the second K site, K is bonded to seven K atoms to form a mixture of distorted corner, edge, and face-sharing KK7 pentagonal bipyramids. There are four shorter (4.29 Å) and one longer (4.46 Å) K–K bond lengths.
DOI: 10.17188/1700471
title: Materials Data on AsAuO4 by Materials Project

description: AuAsO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four O2- atoms. All Au–O bond lengths are 2.02 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one As5+ atom.
DOI: 10.17188/1700472
title: Materials Data on Ba3CuN3 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: 10.17188/1700473
title: Materials Data on MgGa3 by Materials Project

description: MgGa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.88–3.14 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six equivalent Ga atoms. There are four shorter (2.88 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Ga atoms.
DOI: 10.17188/1700474
title: Materials Data on CoH4C4(NO3)2 by Materials Project

description: CoC4H4(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CoC4H4(NO3)2 sheets oriented in the (1, 0, 0) direction. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.29 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.32 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. N3- is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom.
DOI: 10.17188/1700475
title: Materials Data on FeHO2 by Materials Project

description: FeOOH crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two FeOOH sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. There are two 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one H1+ atom.
DOI: 10.17188/1700476
title: Materials Data on Li4Fe2Co3Cu3O16 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: 10.17188/1700477
title: Materials Data on Cs2KMoI6 by Materials Project

description: Cs2KMoI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent MoI6 octahedra. All Cs–I bond lengths are 4.40 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent MoI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Mo3+ is bonded to six equivalent I1- atoms to form MoI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–I bond lengths are 2.82 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mo3+ atom.
DOI: 10.17188/1700478
title: Materials Data on Co3(O2F)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: 10.17188/1700479
title: Materials Data on SrCa3Mn4O12 by Materials Project

description: SrCa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.70 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Mn4+ atoms.
DOI: 10.17188/1700480
title: Materials Data on CuH2PbSO6 by Materials Project

description: CuPbH2SO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent PbO8 hexagonal bipyramids, corners with five equivalent SO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.42–3.16 Å. There are two 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five equivalent PbO8 hexagonal bipyramids, corners with two equivalent CuO6 octahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb2+, and one H1+ atom.
DOI: 10.17188/1700481
title: Materials Data on NbOF3 by Materials Project

description: NbOF3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to one O2- and six equivalent F1- atoms. The Nb–O bond length is 1.72 Å. There are three shorter (2.00 Å) and three longer (2.38 Å) Nb–F bond lengths. O2- is bonded in a single-bond geometry to one Nb5+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1700482
title: Materials Data on Dy2(Ga3Rh)3 by Materials Project

description: Dy2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.02–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.64 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1700483
title: Materials Data on Mn10CdN8 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: 10.17188/1700484
title: Materials Data on Sm4PdO7 by Materials Project

description: Sm4PdO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.76 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.64 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ and one Pd2+ atom to form distorted OSm4Pd square pyramids that share a cornercorner with one OSm4Pd square pyramid, corners with six OSm4 tetrahedra, an edgeedge with one OSm4Pd square pyramid, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent OSm4Pd trigonal bipyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with three equivalent OSm4Pd square pyramids, corners with four OSm4 tetrahedra, corners with two equivalent OSm4Pd trigonal bipyramids, edges with three OSm4 tetrahedra, and an edgeedge with one OSm4Pd trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sm3+ atoms. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with four OSm4 tetrahedra, corners with two equivalent OSm4Pd trigonal bipyramids, edges with two equivalent OSm4Pd square pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm4Pd trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Pd2+ atoms. In the sixth O2- site, O2- is bonded to four Sm3+ and one Pd2+ atom to form distorted OSm4Pd trigonal bipyramids that share corners with eight OSm4 tetrahedra, a cornercorner with one OSm4Pd trigonal bipyramid, edges with two equivalent OSm4Pd square pyramids, and edges with two OSm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with three equivalent OSm4Pd square pyramids, corners with four OSm4 tetrahedra, corners with four equivalent OSm4Pd trigonal bipyramids, and edges with three OSm4 tetrahedra.
DOI: 10.17188/1700485
title: Materials Data on Cr2O3 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: 10.17188/1700486
title: Materials Data on YCoNi by Materials Project

description: YNiCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ni atoms. All Y–Co bond lengths are 2.97 Å. There are four shorter (2.95 Å) and two longer (2.98 Å) Y–Ni bond lengths. Co is bonded to six equivalent Y, two equivalent Co, and four equivalent Ni atoms to form CoY6Co2Ni4 cuboctahedra that share corners with eight equivalent NiY6Co4Ni2 cuboctahedra, corners with ten equivalent CoY6Co2Ni4 cuboctahedra, edges with six equivalent CoY6Co2Ni4 cuboctahedra, faces with six equivalent CoY6Co2Ni4 cuboctahedra, and faces with twelve equivalent NiY6Co4Ni2 cuboctahedra. Both Co–Co bond lengths are 2.51 Å. All Co–Ni bond lengths are 2.53 Å. Ni is bonded to six equivalent Y, four equivalent Co, and two equivalent Ni atoms to form NiY6Co4Ni2 cuboctahedra that share corners with eight equivalent CoY6Co2Ni4 cuboctahedra, corners with ten equivalent NiY6Co4Ni2 cuboctahedra, edges with six equivalent NiY6Co4Ni2 cuboctahedra, faces with six equivalent NiY6Co4Ni2 cuboctahedra, and faces with twelve equivalent CoY6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.53 Å.
DOI: 10.17188/1700487
title: Materials Data on SiNiN2 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