cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711170
title: Materials Data on Ca2Dy3Sb3O14 by Materials Project

description: Ca2Dy3Sb3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.54–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ca–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.65 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Dy–O bond distances ranging from 2.24–2.34 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent DyO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with two equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are two shorter (1.99 Å) and four longer (2.02 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Dy3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2DySb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Dy3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one Dy3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2DySb tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Dy3+, and one Sb5+ atom.
DOI: 10.17188/1711171
title: Materials Data on H9C2(N3O2)3 by Materials Project

description: CN5H7C(NO2)3NH2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,2-diaminoguanidine molecules; two ammonia molecules; and two trinitromethane molecules.
DOI: 10.17188/1711173
title: Materials Data on Li2MnF4 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: 10.17188/1711174
title: Materials Data on LiCr(PO3)4 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: 10.17188/1711175
title: Materials Data on Tl2CrO4 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: 10.17188/1711177
title: Materials Data on K3Bi2F9 by Materials Project

description: K3Bi2F9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.16 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All K–F bond lengths are 2.68 Å. Bi3+ is bonded to six F1- atoms to form distorted corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.18 Å) and three longer (2.43 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1711178
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Cd atoms to form distorted MgCd10 cuboctahedra that share corners with four equivalent MgCd10 cuboctahedra, corners with fourteen CdMg5Cd7 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, edges with ten equivalent MgCd10 cuboctahedra, faces with four equivalent MgCd10 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.07–3.17 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.27 Å. In the second Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.10–3.27 Å. In the third Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. The Cd–Cd bond length is 3.20 Å. In the fourth Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with seven equivalent MgCd10 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with three equivalent MgCd10 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with seven equivalent MgCd10 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.27 Å) Cd–Cd bond lengths.
DOI: 10.17188/1711179
title: Materials Data on LaRh3 by Materials Project

description: Rh3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Rh atoms to form a mixture of face and corner-sharing LaRh12 cuboctahedra. All La–Rh bond lengths are 2.93 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent La atoms.
DOI: 10.17188/1711180
title: Materials Data on Ti2Al2O7 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: 10.17188/1711182
title: Materials Data on Lu4V4O13 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: 10.17188/1711184
title: Materials Data on Li(ClO2)2 by Materials Project

description: Li(O2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is zero-dimensional and consists of two Li(O2Cl)2 clusters. Li is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Li–O bond lengths are 2.08 Å. O is bonded in an L-shaped geometry to one Li and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1711185
title: Materials Data on GdThO3 by Materials Project

description: ThGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent O atoms to form ThO6 octahedra that share corners with six equivalent ThO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Th–O bond lengths are 2.29 Å. Gd is bonded to twelve equivalent O atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent ThO6 octahedra. All Gd–O bond lengths are 3.24 Å. O is bonded in a linear geometry to two equivalent Th and four equivalent Gd atoms.
DOI: 10.17188/1711186
title: Materials Data on NdPS by Materials Project

description: NdPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.86–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.98 Å) and two longer (3.20 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.84–2.94 Å. P1- is bonded in a distorted hexagonal planar geometry to four Nd3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids.
DOI: 10.17188/1711187
title: Materials Data on NaSmCu2F8 by Materials Project

description: NaSmCu2F8 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.45 Å. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Sm–F bond lengths are 2.34 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sm3+, and one Cu2+ atom.
DOI: 10.17188/1711188
title: Materials Data on VCu(PS3)2 by Materials Project

description: CuVP2S6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CuVP2S6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.07 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.09 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one V3+ and one P4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one V3+, one Cu1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one V3+ and one P4+ atom.
DOI: 10.17188/1711189
title: Materials Data on K2Tc by Materials Project

description: K2Tc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are four shorter (3.84 Å) and one longer (3.95 Å) K–Tc bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are a spread of K–Tc bond distances ranging from 3.79–4.05 Å. In the third K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are two shorter (3.51 Å) and two longer (3.64 Å) K–Tc bond lengths. In the fourth K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are a spread of K–Tc bond distances ranging from 3.49–3.70 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms. In the second Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms.
DOI: 10.17188/1711191
title: Materials Data on Mg(PO5)2 by Materials Project

description: Mg(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.63 Å) Mg–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.58 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a linear geometry to one Mg and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two O atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom.
DOI: 10.17188/1711192
title: Materials Data on Li2Mn(PO4)2 by Materials Project

description: Li2Mn(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. Mn4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1711193
title: Materials Data on HoZrF7 by Materials Project

description: HoZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.18–2.35 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ho3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ho3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ho3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ho3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Ho3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ho3+ and one Zr4+ atom.
DOI: 10.17188/1711194
title: Materials Data on NaSb2H2OF7 by Materials Project

description: NaSb2H2OF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.40 Å. There are a spread of Na–F bond distances ranging from 2.28–2.45 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.30 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Sb–O bond length is 2.68 Å. There are a spread of Sb–F bond distances ranging from 1.98–2.30 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 0.99 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. O2- is bonded in a distorted water-like geometry to one Na1+, one Sb3+, and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1711195
title: Materials Data on Sr4LaMn5O15 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: 10.17188/1711196
title: Materials Data on TiFeN2 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: 10.17188/1711197
title: Materials Data on ThCoSi2 by Materials Project

description: ThCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.10–3.20 Å. Co4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Co4+ atoms.
DOI: 10.17188/1711198
title: Materials Data on TbFe6(Sn2Ge)2 by Materials Project

description: TbFe6Sn4Ge2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Fe, two equivalent Sn, and six equivalent Ge atoms to form distorted TbFe12Sn2Ge6 hexagonal bipyramids that share faces with twenty-four equivalent FeTb2Fe4Sn4Ge2 cuboctahedra and faces with six equivalent TbFe12Sn2Ge6 hexagonal bipyramids. All Tb–Fe bond lengths are 3.34 Å. Both Tb–Sn bond lengths are 2.94 Å. All Tb–Ge bond lengths are 3.06 Å. Fe is bonded to two equivalent Tb, four equivalent Fe, four Sn, and two equivalent Ge atoms to form distorted FeTb2Fe4Sn4Ge2 cuboctahedra that share corners with fourteen equivalent FeTb2Fe4Sn4Ge2 cuboctahedra, edges with seven equivalent FeTb2Fe4Sn4Ge2 cuboctahedra, faces with nine equivalent FeTb2Fe4Sn4Ge2 cuboctahedra, and faces with four equivalent TbFe12Sn2Ge6 hexagonal bipyramids. All Fe–Fe bond lengths are 2.65 Å. There are two shorter (2.80 Å) and two longer (2.81 Å) Fe–Sn bond lengths. Both Fe–Ge bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Tb, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.85 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Fe atoms.
DOI: 10.17188/1711199
title: Materials Data on Na3NiO3 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