cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695184
title: Materials Data on MnP2O7 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: 10.17188/1695185
title: Materials Data on TiMnSb by Materials Project

description: TiMnSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti, six equivalent Mn, and six equivalent Sb atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Mn bond lengths are 2.99 Å. All Ti–Sb bond lengths are 2.99 Å. Mn is bonded to six equivalent Ti and five equivalent Sb atoms to form a mixture of distorted face and corner-sharing MnTi6Sb5 trigonal bipyramids. There are three shorter (2.64 Å) and two longer (2.82 Å) Mn–Sb bond lengths. Sb is bonded in a 11-coordinate geometry to six equivalent Ti and five equivalent Mn atoms.
DOI: 10.17188/1695186
title: Materials Data on SrCa(RuO3)2 by Materials Project

description: SrCa(RuO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.10 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ru–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra.
DOI: 10.17188/1695187
title: Materials Data on Na2TaAgF6 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: 10.17188/1695188
title: Materials Data on NaSr2LaTi4O12 by Materials Project

description: NaSr2LaTi4O12 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.99 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.90 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1695189
title: Materials Data on ThMn2SiC by Materials Project

description: ThMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.03 Å) and two longer (3.05 Å) Th–Si bond lengths. All Th–C bond lengths are 2.67 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.43 Å) and one longer (2.46 Å) Mn–Si bond lengths. The Mn–C bond length is 1.86 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Mn2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTh4Mn2 octahedra. The corner-sharing octahedral tilt angles are 24°.
DOI: 10.17188/1695190
title: Materials Data on NaLi2FePCO7 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: 10.17188/1695191
title: Materials Data on LiCrSiO4 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: 10.17188/1695192
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1695193
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.15–2.69 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Li–F bond lengths are 1.90 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing FLi2Fe2 tetrahedra.
DOI: 10.17188/1695194
title: Materials Data on AlNi3F15 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: 10.17188/1695195
title: Materials Data on HfCrAgS4 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: 10.17188/1695196
title: Materials Data on K2TlGaBr6 by Materials Project

description: K2TlGaBr6 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 Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 4.04 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.
DOI: 10.17188/1695197
title: Materials Data on Mn2OF4 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: 10.17188/1695198
title: Materials Data on K2NbO3F by Materials Project

description: K2NbO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 five O2- and four equivalent F1- atoms. There are one shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. All K–F bond lengths are 2.84 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.84 Å) and four longer (2.99 Å) K–O bond lengths. The K–F bond length is 2.65 Å. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.84 Å) and four longer (2.02 Å) Nb–O bond length. The Nb–F bond length is 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Nb5+ atom to form distorted OK5Nb octahedra that share a cornercorner with one FK5Nb octahedra, corners with four equivalent OK5Nb octahedra, edges with four equivalent OK5Nb octahedra, and edges with four equivalent FK5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. F1- is bonded to five K1+ and one Nb5+ atom to form distorted FK5Nb octahedra that share a cornercorner with one OK5Nb octahedra, corners with four equivalent FK5Nb octahedra, edges with four equivalent OK5Nb octahedra, and edges with four equivalent FK5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1695199
title: Materials Data on Na4FeO5 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: 10.17188/1695200
title: Materials Data on Sr4Al by Materials Project

description: Sr4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sr4Al clusters. Sr is bonded in a single-bond geometry to one Al atom. The Sr–Al bond length is 3.09 Å. Al is bonded in a tetrahedral geometry to four equivalent Sr atoms.
DOI: 10.17188/1695201
title: Materials Data on Gd3Zn5Ge by Materials Project

description: Gd3Zn5Ge crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to ten Zn and one Ge atom. There are a spread of Gd–Zn bond distances ranging from 3.01–3.37 Å. The Gd–Ge bond length is 3.00 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Gd, four Zn, and two equivalent Ge atoms. There are two shorter (2.73 Å) and two longer (3.02 Å) Zn–Zn bond lengths. Both Zn–Ge bond lengths are 2.76 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Zn atoms. Ge is bonded in a distorted q6 geometry to three equivalent Gd and six equivalent Zn atoms.
DOI: 10.17188/1695202
title: Materials Data on Al4Si2Ni13(SbO14)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: 10.17188/1695203
title: Materials Data on SrTl2(PO3)4 by Materials Project

description: SrTl2(PO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.72 Å) Sr–O bond lengths. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.43 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1695204
title: Materials Data on YAlNi by Materials Project

description: YNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, five Ni, and seven Al atoms. There are one shorter (3.15 Å) and two longer (3.25 Å) Y–Y bond lengths. There are a spread of Y–Ni bond distances ranging from 2.95–3.11 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.23 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y, seven Ni, and five Al atoms. The Y–Y bond length is 3.14 Å. There are a spread of Y–Ni bond distances ranging from 3.00–3.15 Å. There are a spread of Y–Al bond distances ranging from 3.12–3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Y, four Ni, and two equivalent Al atoms to form distorted NiY6Al2Ni4 cuboctahedra that share corners with eight NiY6Al2Ni4 cuboctahedra, corners with ten AlY6Al4Ni2 cuboctahedra, edges with two equivalent NiY6Al2Ni4 cuboctahedra, edges with four equivalent AlY6Al4Ni2 cuboctahedra, faces with eight AlY6Al4Ni2 cuboctahedra, and faces with ten NiY6Al2Ni4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.62–2.77 Å. There are one shorter (2.52 Å) and one longer (2.76 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Y, two equivalent Ni, and four Al atoms to form distorted NiY6Al4Ni2 cuboctahedra that share corners with four equivalent NiY6Al2Ni4 cuboctahedra, corners with eight AlY6Al4Ni2 cuboctahedra, edges with six equivalent NiY6Al4Ni2 cuboctahedra, faces with eight NiY6Al2Ni4 cuboctahedra, and faces with twelve AlY6Al4Ni2 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Y, two equivalent Ni, and four equivalent Al atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with six AlY6Al4Ni2 cuboctahedra, corners with twelve NiY6Al2Ni4 cuboctahedra, edges with six AlY6Al4Ni2 cuboctahedra, faces with eight equivalent AlY6Al4Ni2 cuboctahedra, and faces with ten NiY6Al2Ni4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Y, two equivalent Ni, and four Al atoms to form distorted AlY6Al4Ni2 cuboctahedra that share corners with eight AlY6Al4Ni2 cuboctahedra, corners with ten NiY6Al2Ni4 cuboctahedra, edges with two equivalent AlY6Al4Ni2 cuboctahedra, edges with four equivalent NiY6Al2Ni4 cuboctahedra, faces with eight NiY6Al2Ni4 cuboctahedra, and faces with ten AlY6Al4Ni2 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Y and six Ni atoms to form distorted AlY6Ni6 cuboctahedra that share corners with four equivalent NiY6Al4Ni2 cuboctahedra, corners with fourteen AlY6Al4Ni2 cuboctahedra, edges with six AlY6Al4Ni2 cuboctahedra, faces with four equivalent AlY6Al4Ni2 cuboctahedra, and faces with fourteen NiY6Al2Ni4 cuboctahedra.
DOI: 10.17188/1695205
title: Materials Data on NiPb2(NO2)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: 10.17188/1695208
title: Materials Data on Cs2InGaCl6 by Materials Project

description: Cs2InGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.57 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.90 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Ga3+ atom.
DOI: 10.17188/1695210
title: Materials Data on LiCo(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: 10.17188/1695211
title: Materials Data on KYbP4(H2O3)6 by Materials Project

description: KYbP4(H2O3)6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two KYbP4(H2O3)6 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.89 Å) and two longer (2.99 Å) K–O bond lengths. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms.
DOI: 10.17188/1695212
title: Materials Data on Li2FeP2O7 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: 10.17188/1695213
title: Materials Data on Li6Co3P8O29 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