cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663529
title: Materials Data on GeRh3 by Materials Project

description: Rh3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to eight equivalent Rh and four equivalent Ge atoms to form distorted RhGe4Rh8 cuboctahedra that share corners with four equivalent GeRh12 cuboctahedra, corners with fourteen equivalent RhGe4Rh8 cuboctahedra, edges with six equivalent GeRh12 cuboctahedra, edges with twelve equivalent RhGe4Rh8 cuboctahedra, faces with four equivalent GeRh12 cuboctahedra, and faces with sixteen equivalent RhGe4Rh8 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.76 Å) Rh–Rh bond lengths. There are two shorter (2.70 Å) and two longer (2.76 Å) Rh–Ge bond lengths. Ge is bonded to twelve equivalent Rh atoms to form GeRh12 cuboctahedra that share corners with six equivalent GeRh12 cuboctahedra, corners with twelve equivalent RhGe4Rh8 cuboctahedra, edges with eighteen equivalent RhGe4Rh8 cuboctahedra, faces with eight equivalent GeRh12 cuboctahedra, and faces with twelve equivalent RhGe4Rh8 cuboctahedra.
DOI: 10.17188/1663530
title: Materials Data on VB2Ru by Materials Project

description: VRuB2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.42 Å. Ru2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.34 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent V4+, three equivalent Ru2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.76 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent V4+, four equivalent Ru2+, and two equivalent B3- atoms.
DOI: 10.17188/1663531
title: Materials Data on As2S5N4(OF6)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: 10.17188/1663532
title: Materials Data on Nd5Bi3 by Materials Project

description: Nd5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Nd–Bi bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Nd–Bi bond distances ranging from 3.24–3.55 Å. Bi is bonded in a 9-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1663533
title: Materials Data on EuP7 by Materials Project

description: EuP7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine P+0.43- atoms. There are a spread of Eu–P bond distances ranging from 3.08–3.27 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Eu3+ and three P+0.43- atoms to form PEuP3 tetrahedra that share corners with ten PEu2P2 tetrahedra and a cornercorner with one PEuP3 trigonal pyramid. There are a spread of P–P bond distances ranging from 2.20–2.27 Å. In the second P+0.43- site, P+0.43- is bonded to one Eu3+ and three P+0.43- atoms to form distorted PEuP3 trigonal pyramids that share corners with eight PEuP3 tetrahedra and an edgeedge with one PEu2P2 tetrahedra. There are a spread of P–P bond distances ranging from 2.21–2.26 Å. In the third P+0.43- site, P+0.43- is bonded in a see-saw-like geometry to one Eu3+ and three P+0.43- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded to two equivalent Eu3+ and two P+0.43- atoms to form a mixture of edge and corner-sharing PEu2P2 tetrahedra. The P–P bond length is 2.22 Å. In the fifth P+0.43- site, P+0.43- is bonded to one Eu3+ and three P+0.43- atoms to form distorted PEuP3 tetrahedra that share corners with eight PEuP3 tetrahedra, corners with two equivalent PEuP3 trigonal pyramids, and an edgeedge with one PEu2P2 tetrahedra. The P–P bond length is 2.23 Å. In the sixth P+0.43- site, P+0.43- is bonded to two equivalent Eu3+ and two P+0.43- atoms to form a mixture of edge and corner-sharing PEu2P2 tetrahedra. In the seventh P+0.43- site, P+0.43- is bonded to one Eu3+ and three P+0.43- atoms to form distorted corner-sharing PEuP3 tetrahedra.
DOI: 10.17188/1663534
title: Materials Data on K2Cu2(MoO4)3 by Materials Project

description: K2Cu2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Cu2+ atom.
DOI: 10.17188/1663535
title: Materials Data on ZnO2 by Materials Project

description: ZnO2 is Pyrite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with six OZn3O tetrahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Zn and one O atom to form distorted OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with nine OZn3O tetrahedra, and edges with three OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 66–74°. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Zn and one O atom to form OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with thirteen OZn3O tetrahedra, and an edgeedge with one OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.
DOI: 10.17188/1663536
title: Materials Data on TlC4S4N by Materials Project

description: CTlC3NS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and two TlC3NS4 ribbons oriented in the (1, 0, 0) direction. In each TlC3NS4 ribbon, Tl1+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.44–3.50 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.86 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.62 Å. N3- is bonded in a linear geometry to two C+2.50+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one C+2.50+, and one S2- atom. The S–S bond length is 2.58 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three S2- atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one C+2.50+ and two S2- atoms. The S–S bond length is 2.43 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two S2- atoms.
DOI: 10.17188/1663537
title: Materials Data on Li2FeCSO7 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: 10.17188/1663538
title: Materials Data on LiMg6Fe by Materials Project

description: LiMg6Fe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Fe atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Fe2 cuboctahedra, edges with two equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent FeLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.86–3.20 Å. Both Li–Fe bond lengths are 3.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, six Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.12 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form MgMg10Fe2 cuboctahedra that share corners with four equivalent FeLi2Mg10 cuboctahedra, corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeLi2Mg10 cuboctahedra, edges with four equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent LiMg10Fe2 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.07 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.33 Å. Both Mg–Fe bond lengths are 2.93 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Fe2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Fe2 cuboctahedra, edges with four equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with four MgMg10Fe2 cuboctahedra, and faces with six equivalent FeLi2Mg10 cuboctahedra. Fe is bonded to two equivalent Li and ten Mg atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent MgMg10Fe2 cuboctahedra, corners with six equivalent FeLi2Mg10 cuboctahedra, edges with two equivalent MgMg10Fe2 cuboctahedra, edges with four equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent LiMg10Fe2 cuboctahedra, faces with two equivalent FeLi2Mg10 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra.
DOI: 10.17188/1663539
title: Materials Data on Li2Cr2O7 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: 10.17188/1663540
title: Materials Data on Na3TiF6 by Materials Project

description: Na3TiF6 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Na–F bond distances ranging from 2.27–2.31 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.99 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Ti–F bond distances ranging from 1.98–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing FNa3Ti tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Ti3+ atom.
DOI: 10.17188/1663541
title: Materials Data on Ho2Sc3Si4 by Materials Project

description: Ho2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.92–3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1663542
title: Materials Data on NbMoS4 by Materials Project

description: NbMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NbMoS4 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NbS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.46–2.49 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent NbS6 pentagonal pyramids. There are one shorter (2.43 Å) and five longer (2.44 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Mo3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Mo3+ atom.
DOI: 10.17188/1663543
title: Materials Data on USnRh2 by Materials Project

description: URh2Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to eight Rh and five equivalent Sn atoms. There are a spread of U–Rh bond distances ranging from 2.73–3.26 Å. There are two shorter (3.30 Å) and three longer (3.39 Å) U–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.78–3.07 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to four equivalent U and three equivalent Sn atoms. There are two shorter (2.69 Å) and one longer (2.70 Å) Rh–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent U and seven Rh atoms.
DOI: 10.17188/1663546
title: Materials Data on SbAsN(O2F)2 by Materials Project

description: N2(SbAs(O2F)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one SbAs(O2F)2 sheet oriented in the (1, 0, 0) direction. In the SbAs(O2F)2 sheet, Sb3+ is bonded to three O2- and two F1- atoms to form SbO3F2 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra. There is one shorter (1.95 Å) and two longer (1.97 Å) Sb–O bond length. Both Sb–F bond lengths are 1.89 Å. As2+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SbO3F2 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.63–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one As2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1663547
title: Materials Data on AlV2O4 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: 10.17188/1663548
title: Materials Data on Cu2(ReS2)3 by Materials Project

description: Cu2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (3.19 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.82 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–3.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Re+3.33+, two Cu1+, and one S2- atom. The S–S bond length is 2.24 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Cu1+ atoms. In the sixth S2- site, S2- is bonded to two Re+3.33+ and two Cu1+ atoms to form distorted corner-sharing SCu2Re2 tetrahedra.
DOI: 10.17188/1663549
title: Materials Data on AmSi2 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