cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741213
title: Materials Data on Tb4FeSn8 by Materials Project

description: Tb4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.49 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.18–3.34 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Tb–Fe bond lengths are 3.47 Å. There are a spread of Tb–Sn bond distances ranging from 3.31–3.74 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.20–3.50 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.52 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Tb, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Tb and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to four Tb, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb and four equivalent Sn atoms.
DOI: 10.17188/1741214
title: Materials Data on Li5V2Ni3O10 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: 10.17188/1741215
title: Materials Data on CsNiN 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: 10.17188/1741216
title: Materials Data on BaCa3 by Materials Project

description: BaCa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve Ca atoms to form BaCa12 cuboctahedra that share corners with six equivalent BaCa12 cuboctahedra, corners with twelve CaBa4Ca8 cuboctahedra, edges with eighteen CaBa4Ca8 cuboctahedra, faces with eight equivalent BaCa12 cuboctahedra, and faces with twelve CaBa4Ca8 cuboctahedra. There are six shorter (4.04 Å) and six longer (4.08 Å) Ba–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen equivalent CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.98–4.11 Å. In the second Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.98–4.11 Å. In the third Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra.
DOI: 10.17188/1741217
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1741218
title: Materials Data on K2ZrSi3O10 by Materials Project

description: K2ZrSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.91–3.35 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two K and two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom.
DOI: 10.17188/1741219
title: Materials Data on Li3Mn(BO3)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: 10.17188/1741220
title: Materials Data on Cs2TmCl5 by Materials Project

description: Cs2TmCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.82 Å. Tm3+ is bonded to six Cl1- atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–Cl bond distances ranging from 2.55–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1741221
title: Materials Data on Pr2MnRhO6 by Materials Project

description: Pr2MnRhO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.77 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are two shorter (2.07 Å) and four longer (2.10 Å) Rh–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Mn2+, and one Rh4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Mn2+, and one Rh4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn2+, and one Rh4+ atom.
DOI: 10.17188/1741222
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. All Mg–Hf bond lengths are 3.02 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1741223
title: Materials Data on NaNiIO6 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: 10.17188/1741224
title: Materials Data on VPPbO6 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: 10.17188/1741225
title: Materials Data on Nb6ZnS8 by Materials Project

description: Nb6ZnS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Zn–S bond lengths are 3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1741226
title: Materials Data on InH6(ClO)3 by Materials Project

description: ((H2O)3In)Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ((H2O)3In)Cl3 clusters. In3+ is bonded in a distorted octahedral geometry to three O2- and three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) In–O bond lengths. There are two shorter (2.46 Å) and one longer (2.51 Å) In–Cl bond lengths. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1741227
title: Materials Data on AlCuNi6 by Materials Project

description: Ni6CuAl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiAl2Cu2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Cu2Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Cu, and two equivalent Al atoms to form NiAl2Cu2Ni8 cuboctahedra that share corners with twelve equivalent NiAl2Cu2Ni8 cuboctahedra, edges with four equivalent CuNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent CuNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Cu bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.51 Å. Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent CuNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with two equivalent CuNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.
DOI: 10.17188/1741228
title: Materials Data on Li3V3(PO4)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: 10.17188/1741229
title: Materials Data on La3Ti by Materials Project

description: La3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Ti atoms to form distorted LaLa8Ti4 cuboctahedra that share corners with four equivalent TiLa12 cuboctahedra, corners with fourteen equivalent LaLa8Ti4 cuboctahedra, edges with six equivalent TiLa12 cuboctahedra, edges with twelve equivalent LaLa8Ti4 cuboctahedra, faces with four equivalent TiLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Ti4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.38–3.79 Å. There are two shorter (3.44 Å) and two longer (3.59 Å) La–Ti bond lengths. Ti is bonded to twelve equivalent La atoms to form TiLa12 cuboctahedra that share corners with six equivalent TiLa12 cuboctahedra, corners with twelve equivalent LaLa8Ti4 cuboctahedra, edges with eighteen equivalent LaLa8Ti4 cuboctahedra, faces with eight equivalent TiLa12 cuboctahedra, and faces with twelve equivalent LaLa8Ti4 cuboctahedra.
DOI: 10.17188/1741230
title: Materials Data on LiVF3 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: 10.17188/1741231
title: Materials Data on Gd3Si2BrO8 by Materials Project

description: Gd3Si2O8Br is Zircon-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. The Gd–Br bond length is 3.06 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.73 Å. There are one shorter (2.96 Å) and one longer (3.00 Å) Gd–Br bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms.
DOI: 10.17188/1741232
title: Materials Data on LiVSiO4 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: 10.17188/1741234
title: Materials Data on Li2MnFe3O8 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: 10.17188/1741235
title: Materials Data on MnPb(SO4)2 by Materials Project

description: PbMn(SO4)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Pb2+, and one S6+ atom.
DOI: 10.17188/1741236
title: Materials Data on K3Mn by Materials Project

description: K3Mn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted water-like geometry to two equivalent Mn atoms. Both K–Mn bond lengths are 3.87 Å. In the second K site, K is bonded in a square co-planar geometry to four equivalent Mn atoms. All K–Mn bond lengths are 4.09 Å. Mn is bonded to eight K atoms to form a mixture of distorted edge and corner-sharing MnK8 hexagonal bipyramids.
DOI: 10.17188/1741237
title: Materials Data on CoMoH2SeO7 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: 10.17188/1741238
title: Materials Data on MnSn3F6 by Materials Project

description: Mn(SnF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese molecule and three tin(ii) fluoride molecules.
DOI: 10.17188/1741239
title: Materials Data on Zn3Si3(BiO6)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: 10.17188/1741240
title: Materials Data on NiAsO4 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