cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713524
title: Materials Data on Tm6Zn23 by Materials Project

description: Tm6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.07–3.20 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tm and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.82 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the third Zn site, Zn is bonded to four equivalent Tm and eight Zn atoms to form a mixture of face and corner-sharing ZnTm4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Tm and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å.
DOI: 10.17188/1713525
title: Materials Data on Na6TeN4 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: 10.17188/1713526
title: Materials Data on Cs3Bi2(PS4)3 by Materials Project

description: Cs3Bi2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.10 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+, one Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Bi3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Bi3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cs1+, one Bi3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1713527
title: Materials Data on BaCuSF by Materials Project

description: BaCuSF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Ba–S bond lengths are 3.33 Å. All Ba–F bond lengths are 2.64 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.44 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1713528
title: Materials Data on MgFeBO4 by Materials Project

description: MgFeBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded to one Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMgFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom.
DOI: 10.17188/1713529
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: 10.17188/1713530
title: Materials Data on WOF4 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: 10.17188/1713532
title: Materials Data on NaHg2Au by Materials Project

description: NaAuHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAuHg2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 2.95 Å. Au is bonded in a linear geometry to two equivalent Hg atoms. Both Au–Hg bond lengths are 2.76 Å. Hg is bonded in a linear geometry to one Na and one Au atom.
DOI: 10.17188/1713533
title: Materials Data on Ba3CdIr2O9 by Materials Project

description: Ba3Ir2CdO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with three equivalent CdO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.00 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CdO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ir–O bond distances ranging from 1.96–2.05 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Cd–O bond distances ranging from 2.25–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ir5+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Cd2+ atom.
DOI: 10.17188/1713534
title: Materials Data on Li3Cr3FeO8 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: 10.17188/1713535
title: Materials Data on Na2LiGdCl6 by Materials Project

description: (Na)2LiGdCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiGdCl6 framework. In the LiGdCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Gd3+ atom.
DOI: 10.17188/1713537
title: Materials Data on LuInPd by Materials Project

description: LuPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (2.97 Å) and one longer (3.20 Å) Lu–Pd bond lengths. There are two shorter (3.14 Å) and four longer (3.35 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are a spread of Lu–Pd bond distances ranging from 2.98–3.16 Å. There are a spread of Lu–In bond distances ranging from 3.13–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Lu and three In atoms. There are two shorter (2.89 Å) and one longer (2.90 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Lu and six In atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Lu and four Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Lu and four Pd atoms.
DOI: 10.17188/1713538
title: Materials Data on Mo2IrC by Materials Project

description: Mo2IrC is H-Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, corners with six equivalent CMo3Ir3 octahedra, edges with six equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent CMo3Ir3 octahedra, and faces with six equivalent MoMo9Ir3 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.86 Å) and six longer (2.92 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.86 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Mo–C bond lengths are 2.15 Å. Ir is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Ir–C bond lengths are 2.12 Å. C is bonded to three equivalent Mo and three equivalent Ir atoms to form CMo3Ir3 octahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent MoMo9Ir3 cuboctahedra, and edges with six equivalent CMo3Ir3 octahedra.
DOI: 10.17188/1713539
title: Materials Data on SmEuCuS3 by Materials Project

description: EuSmCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with six equivalent SmS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent SmS6 octahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Eu–S bond distances ranging from 2.97–3.17 Å. Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with six equivalent EuS7 pentagonal bipyramids, edges with two equivalent SmS6 octahedra, edges with four equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sm–S bond distances ranging from 2.79–2.84 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent SmS6 octahedra, and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.35–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Sm3+, and one Cu1+ atom to form distorted SSm2Eu3Cu octahedra that share corners with two equivalent SSm2Eu2Cu2 octahedra, corners with six equivalent SSm2Eu2Cu square pyramids, edges with nine SSm2Eu2Cu2 octahedra, an edgeedge with one SSm2Eu2Cu square pyramid, and a faceface with one SSm2Eu2Cu square pyramid. The corner-sharing octahedral tilt angles are 27°. In the second S2- site, S2- is bonded to two equivalent Eu2+, two equivalent Sm3+, and one Cu1+ atom to form distorted SSm2Eu2Cu square pyramids that share corners with ten SSm2Eu2Cu2 octahedra, edges with four SSm2Eu2Cu2 octahedra, edges with two equivalent SSm2Eu2Cu square pyramids, and a faceface with one SSm2Eu3Cu octahedra. The corner-sharing octahedra tilt angles range from 5–83°. In the third S2- site, S2- is bonded to two equivalent Eu2+, two equivalent Sm3+, and two equivalent Cu1+ atoms to form distorted SSm2Eu2Cu2 octahedra that share corners with four SSm2Eu2Cu2 octahedra, corners with four equivalent SSm2Eu2Cu square pyramids, edges with seven SSm2Eu3Cu octahedra, and edges with three equivalent SSm2Eu2Cu square pyramids. The corner-sharing octahedra tilt angles range from 8–27°.
DOI: 10.17188/1713540
title: Materials Data on Na5Ga7H12S13O6 by Materials Project

description: Na5Ga7H12S13O6 crystallizes in the cubic F-43c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Na–S bond lengths are 2.87 Å. All Na–O bond lengths are 2.74 Å. In the second Na1+ site, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.35 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form corner-sharing GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.42 Å) Ga–S bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ga3+ atoms. O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1713541
title: Materials Data on CSN2Cl by Materials Project

description: CN2SCl is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen cyanamide molecules and eight disulfur dichloride molecules.
DOI: 10.17188/1713542
title: Materials Data on Li3Ni2OF5 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: 10.17188/1713544
title: Materials Data on ThV2H4O9 by Materials Project

description: ThV2H4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.61 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth 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 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Th4+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms.
DOI: 10.17188/1713545
title: Materials Data on Ba2Ti3O7 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: 10.17188/1713546
title: Materials Data on TmNiSn4 by Materials Project

description: TmNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.20–3.42 Å. Ni is bonded in a distorted body-centered cubic geometry to one Ni and eight Sn atoms. The Ni–Ni bond length is 2.86 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Sn atoms. There are one shorter (3.06 Å) and four longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Ni, and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.
DOI: 10.17188/1713547
title: Materials Data on PrAl3Ag by Materials Project

description: PrAgAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Al atoms. All Pr–Ag bond lengths are 3.40 Å. There are a spread of Pr–Al bond distances ranging from 3.22–3.63 Å. Ag is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.52 Å) and four longer (2.59 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Ag, and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Pr, one Ag, and four equivalent Al atoms.
DOI: 10.17188/1713548
title: Materials Data on V3(O2F)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