cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677844
title: Materials Data on Ba2ScTaO6 by Materials Project

description: Ba2ScTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 2.94 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.14 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Ta5+ atom.
DOI: 10.17188/1677845
title: Materials Data on Cs3GaF6 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: 10.17188/1677849
title: Materials Data on Ca3Sn2S7 by Materials Project

description: Ca3Sn2S7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with eight equivalent CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Ca–S bond distances ranging from 2.77–2.99 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with five equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and a faceface with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Sn–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent SCa3Sn tetrahedra, corners with eight equivalent SCa3Sn2 trigonal bipyramids, corners with two equivalent SCa2Sn2 trigonal pyramids, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with six equivalent SCa3Sn tetrahedra, a cornercorner with one SCa3Sn2 trigonal bipyramid, a cornercorner with one SCa2Sn2 trigonal pyramid, and edges with two equivalent SCa3Sn2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, corners with four equivalent SCa2Sn2 trigonal pyramids, edges with two equivalent SCa3Sn tetrahedra, edges with three equivalent SCa3Sn2 trigonal bipyramids, and an edgeedge with one SCa2Sn2 trigonal pyramid. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1677850
title: Materials Data on NaLaMgWO6 by Materials Project

description: NaLaMgWO6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of W–O bond distances ranging from 1.86–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, three equivalent La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one W6+ atom.
DOI: 10.17188/1677851
title: Materials Data on SmVSb3 by Materials Project

description: SmVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.38 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.71 Å) and four longer (2.74 Å) V–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.02 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.19 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent V5+, and one Sb+2.67- atom.
DOI: 10.17188/1677852
title: Materials Data on TaTiAlC by Materials Project

description: TiTaAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.12 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Ta atoms to form distorted AlTa3Ti3 cuboctahedra that share corners with six CTa6 octahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six CTa6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTa6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTi6 octahedra.
DOI: 10.17188/1677853
title: Materials Data on HfFeSb by Materials Project

description: HfFeSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to six equivalent Fe and five equivalent Sb atoms. There are a spread of Hf–Fe bond distances ranging from 2.80–3.36 Å. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Fe is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Fe, and four equivalent Sb atoms. Both Fe–Fe bond lengths are 3.03 Å. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Fe atoms.
DOI: 10.17188/1677854
title: Materials Data on Nd12(ReC3)5 by Materials Project

description: Nd12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to five C+3.47- atoms to form distorted NdC5 square pyramids that share corners with three equivalent NdC5 square pyramids, edges with four equivalent NdC8 hexagonal bipyramids, and an edgeedge with one NdC5 square pyramid. There are a spread of Nd–C bond distances ranging from 2.49–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to eight C+3.47- atoms to form distorted NdC8 hexagonal bipyramids that share corners with four equivalent NdC8 hexagonal bipyramids, edges with two equivalent NdC8 hexagonal bipyramids, and edges with eight equivalent NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.69–2.87 Å. In the third Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Nd–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Nd3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 7–41°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Nd3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Nd3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Nd3+ and two equivalent Re+3.20+ atoms to form CNd4Re2 octahedra that share corners with four equivalent CNd4Re2 octahedra and edges with four equivalent CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 1–31°.
DOI: 10.17188/1677855
title: Materials Data on K3Tm by Materials Project

description: K3Tm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Tm atoms. All K–K bond lengths are 4.18 Å. All K–Tm bond lengths are 4.18 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Tm is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1677856
title: Materials Data on PdPt3F6 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: 10.17188/1677857
title: Materials Data on NiNCl3 by Materials Project

description: (NiCl3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two ammonia molecules and one NiCl3 ribbon oriented in the (0, 0, 1) direction. In the NiCl3 ribbon, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. All Ni–Cl bond lengths are 2.28 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1677858
title: Materials Data on TiO2 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: 10.17188/1677859
title: Materials Data on CoSiN5ClF6 by Materials Project

description: (CoSiClF6)2(N2)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two nitrogen gas molecules, two triazane molecules, and two CoSiClF6 clusters. In each CoSiClF6 cluster, Co2+ is bonded in a 3-coordinate geometry to one Cl1- and two equivalent F1- atoms. The Co–Cl bond length is 2.14 Å. Both Co–F bond lengths are 1.91 Å. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.65–1.91 Å. Cl1- is bonded in a distorted single-bond geometry to one Co2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Co2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1677860
title: Materials Data on Li2TiFeO4 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: 10.17188/1677861
title: Materials Data on CsV2O5 by Materials Project

description: CsV2O5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.57–3.65 Å. V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V+4.50+ atoms.
DOI: 10.17188/1677862
title: Materials Data on Li4Ti3Nb2Co3O16 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: 10.17188/1677863
title: Materials Data on In3Si by Materials Project

description: In3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In+1.33+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All In–Si bond lengths are 3.25 Å. Si4- is bonded to twelve equivalent In+1.33+ atoms to form a mixture of face and corner-sharing SiIn12 cuboctahedra.
DOI: 10.17188/1677864
title: Materials Data on Ca(HoS2)2 by Materials Project

description: Ca(HoS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, edges with five HoS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Ca–S bond distances ranging from 2.89–3.02 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six HoS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ho–S bond distances ranging from 2.70–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four HoS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ho3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form SCa2Ho3 square pyramids that share corners with two equivalent SCa3Ho2 square pyramids, corners with two equivalent SCa2Ho3 trigonal bipyramids, edges with five SCa2Ho3 square pyramids, and edges with three equivalent SCa2Ho3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SCa3Ho2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms.
DOI: 10.17188/1677865
title: Materials Data on Ti5Fe11O24 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: 10.17188/1677866
title: Materials Data on Li2Ti2VO6 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: 10.17188/1677867
title: Materials Data on Bi2(NCl3)3 by Materials Project

description: (N2)3(Bi2Cl9)2 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Bi2Cl9 clusters. In each Bi2Cl9 cluster, Bi5+ is bonded to six Cl1- atoms to form face-sharing BiCl6 octahedra. There are three shorter (2.46 Å) and three longer (2.75 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Bi5+ atoms.
DOI: 10.17188/1677868
title: Materials Data on Li7Mn5O12 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: 10.17188/1677869
title: Materials Data on Li2Ni2BiO6 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: 10.17188/1677870
title: Materials Data on LiFePO4 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: 10.17188/1677871
title: Materials Data on Cu5(PO6)2 by Materials Project

description: Cu5(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.52 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.34 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ atoms.
DOI: 10.17188/1677872
title: Materials Data on TaTi3 by Materials Project

description: Ti3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Ta atoms to form TiTa4Ti8 cuboctahedra that share corners with twelve equivalent TiTa4Ti8 cuboctahedra, edges with eight equivalent TaTi12 cuboctahedra, edges with sixteen equivalent TiTa4Ti8 cuboctahedra, faces with four equivalent TaTi12 cuboctahedra, and faces with fourteen equivalent TiTa4Ti8 cuboctahedra. All Ti–Ti bond lengths are 2.92 Å. All Ti–Ta bond lengths are 2.92 Å. Ta is bonded to twelve equivalent Ti atoms to form TaTi12 cuboctahedra that share corners with twelve equivalent TaTi12 cuboctahedra, edges with twenty-four equivalent TiTa4Ti8 cuboctahedra, faces with six equivalent TaTi12 cuboctahedra, and faces with twelve equivalent TiTa4Ti8 cuboctahedra.
DOI: 10.17188/1677873
title: Materials Data on Al2Zn3N4 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