cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742550
title: Materials Data on Sr8Fe2Ru2O13 by Materials Project

description: Sr8Ru2Fe2O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three equivalent SrO7 pentagonal bipyramids, a cornercorner with one FeO5 square pyramid, edges with three equivalent SrO7 pentagonal bipyramids, an edgeedge with one FeO5 square pyramid, and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.48–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. Ru2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with two equivalent FeO5 square pyramids, and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru2+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with four equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the second O2- site, O2- is bonded to four Sr2+, one Ru2+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and faces with five OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4FeRu octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4Ru2 octahedra, edges with eight OSr5Fe octahedra, and faces with three OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 6–63°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru2+ atom to form OSr5Ru octahedra that share corners with thirteen OSr4Ru2 octahedra, edges with eight OSr5Fe octahedra, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°.
DOI: 10.17188/1742551
title: Materials Data on FePH6NO5 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: 10.17188/1742553
title: Materials Data on HfZn22 by Materials Project

description: HfZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.01 Å) and four longer (3.06 Å) Hf–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.84 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Hf and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of corner, edge, and face-sharing ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.85 Å. In the fourth Zn site, Zn is bonded to one Hf and eleven Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnHfZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.97 Å.
DOI: 10.17188/1742554
title: Materials Data on TiFe3Co2(PO4)6 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: 10.17188/1742555
title: Materials Data on K2SmCuCl6 by Materials Project

description: K2SmCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.70 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.69 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sm3+, and one Cu1+ atom.
DOI: 10.17188/1742556
title: Materials Data on CuPNO5 by Materials Project

description: CuPNO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPNO5 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.78 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.
DOI: 10.17188/1742557
title: Materials Data on LiMgGa2 by Materials Project

description: LiMgGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgGa2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.69 Å. Mg is bonded in a linear geometry to two equivalent Ga atoms. Both Mg–Ga bond lengths are 2.78 Å. Ga is bonded in a linear geometry to one Li and one Mg atom.
DOI: 10.17188/1742558
title: Materials Data on GaCo2N3 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: 10.17188/1742559
title: Materials Data on Cs2S3 by Materials Project

description: Cs2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.44–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.75 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 7-coordinate geometry to six Cs1+ and one S+0.67- atom. The S–S bond length is 2.09 Å. In the second S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent S+0.67- atoms.
DOI: 10.17188/1742560
title: Materials Data on Mn4(PO4)3 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: 10.17188/1742561
title: Materials Data on Cr(Mo3Se4)2 by Materials Project

description: Cr(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. Cr3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.51–3.16 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Cr3+ atom.
DOI: 10.17188/1742563
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.07 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.15 Å. In the fifth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.16 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.54 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1742564
title: Materials Data on Fe4OF7 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: 10.17188/1742565
title: Materials Data on EuIn by Materials Project

description: EuIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Eu–In bond lengths are 3.44 Å. In is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1742566
title: Materials Data on LiMnP2O7 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: 10.17188/1742568
title: Materials Data on Li2CoSiO4 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: 10.17188/1742570
title: Materials Data on KP2NO8 by Materials Project

description: (K(PO4)2)2N2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of two ammonia molecules and one K(PO4)2 framework. In the K(PO4)2 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.87 Å) and four longer (3.05 Å) K–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1742571
title: Materials Data on Hg3BI2(OF2)2 by Materials Project

description: Hg3(OI)2BF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four BF4 clusters and two Hg3(OI)2 sheets oriented in the (0, 1, 0) direction. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.38–1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom. In each Hg3(OI)2 sheet, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two O atoms. There are one shorter (2.03 Å) and one longer (2.06 Å) Hg–O bond lengths. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two O and two I atoms. There are one shorter (2.15 Å) and one longer (2.30 Å) Hg–O bond lengths. There are one shorter (2.67 Å) and one longer (3.17 Å) Hg–I bond lengths. In the third Hg site, Hg is bonded in a 3-coordinate geometry to two O and one I atom. There are one shorter (2.18 Å) and one longer (2.37 Å) Hg–O bond lengths. The Hg–I bond length is 2.66 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Hg atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Hg atoms. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Hg atom. In the second I site, I is bonded in a distorted L-shaped geometry to two Hg atoms.
DOI: 10.17188/1742572
title: Materials Data on Na2Fe(SO5)2 by Materials Project

description: Na2Fe(SO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, an edgeedge with one SO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.87–2.06 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one S atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom.
DOI: 10.17188/1742574
title: Materials Data on TbNiAs by Materials Project

description: TbNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing TbNi6As6 cuboctahedra. All Tb–Ni bond lengths are 3.05 Å. All Tb–As bond lengths are 3.05 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent Ni atoms.
DOI: 10.17188/1742575
title: Materials Data on SrBi3I3O4 by Materials Project

description: SrBiO2I(BiOI)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOI sheets oriented in the (0, 0, 1) direction and two SrBiO2I sheets oriented in the (0, 0, 1) direction. In each BiOI sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–I bond lengths are 3.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.40 Å. All Bi–I bond lengths are 3.38 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2I sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sr–O bond lengths are 2.51 Å. All Sr–I bond lengths are 3.44 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1742576
title: Materials Data on NaBrO2 by Materials Project

description: NaO2Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Na–O bond lengths are 2.66 Å. O is bonded to four equivalent Na and two equivalent Br atoms to form a mixture of edge, face, and corner-sharing ONa4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both O–Br bond lengths are 2.04 Å. Br is bonded in a square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1742577
title: Materials Data on MnB4O7 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: 10.17188/1742578
title: Materials Data on Li2CoP2O7 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: 10.17188/1742579
title: Materials Data on Rb2LiNdCl6 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: 10.17188/1742580
title: Materials Data on LiMnPO4 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