cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662912
title: Materials Data on La11(MnC6)3 by Materials Project

description: La11(MnC6)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.73–3.14 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to seven C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.64–2.96 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.73–3.19 Å. In the fourth La3+ site, La3+ is bonded to six C+2.17- atoms to form distorted face-sharing LaC6 octahedra. There are three shorter (2.61 Å) and three longer (2.78 Å) La–C bond lengths. In the fifth La3+ site, La3+ is bonded to six C+2.17- atoms to form distorted face-sharing LaC6 octahedra. There are three shorter (2.63 Å) and three longer (2.78 Å) La–C bond lengths. Mn2+ is bonded in a trigonal planar geometry to three C+2.17- atoms. There is two shorter (1.80 Å) and one longer (1.81 Å) Mn–C bond length. There are six inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom. The C–C bond length is 1.34 Å. In the second C+2.17- site, C+2.17- is bonded in a 7-coordinate geometry to six La3+ and one C+2.17- atom. The C–C bond length is 1.35 Å. In the third C+2.17- site, C+2.17- is bonded in a 5-coordinate geometry to five La3+ and one C+2.17- atom. The C–C bond length is 1.34 Å. In the fourth C+2.17- site, C+2.17- is bonded in a 5-coordinate geometry to six La3+ and one C+2.17- atom. In the fifth C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom. In the sixth C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom.
DOI: 10.17188/1662913
title: Materials Data on Li3CuN2 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: 10.17188/1662914
title: Materials Data on CaCr(GeO3)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: 10.17188/1662916
title: Materials Data on Ca2SnAu by Materials Project

description: Ca2AuSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2AuSn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Au and one Sn atom. The Ca–Au bond length is 2.90 Å. The Ca–Sn bond length is 2.99 Å. Au is bonded in a linear geometry to two equivalent Ca atoms. Sn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1662917
title: Materials Data on Li3Gd by Materials Project

description: Li3Gd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Gd atoms. There are two shorter (2.88 Å) and four longer (3.02 Å) Li–Li bond lengths. There are two shorter (3.22 Å) and two longer (3.24 Å) Li–Gd bond lengths. Gd is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing GdLi12 cuboctahedra.
DOI: 10.17188/1662920
title: Materials Data on BaSr2Np by Materials Project

description: BaSr2Np crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.99 Å. All Ba–Np bond lengths are 3.99 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 3.99 Å. In the second Sr site, Sr is bonded to four equivalent Sr and four equivalent Np atoms to form distorted edge-sharing SrSr4Np4 tetrahedra. All Sr–Np bond lengths are 3.99 Å. Np is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.
DOI: 10.17188/1662921
title: Materials Data on NaMnH2C3O7 by Materials Project

description: NaMnC3H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.77 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.26 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn2+, and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn2+, and two H1+ atoms.
DOI: 10.17188/1662922
title: Materials Data on Si7SnN10 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: 10.17188/1662924
title: Materials Data on KAl11O17 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: 10.17188/1662925
title: Materials Data on LiPrSn2 by Materials Project

description: LiPrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Pr and five Sn atoms. All Li–Pr bond lengths are 3.47 Å. There are a spread of Li–Sn bond distances ranging from 2.53–2.71 Å. Pr is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.43–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Pr atoms to form a mixture of distorted edge and face-sharing SnLi4Pr4 tetrahedra.
DOI: 10.17188/1662926
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.93–2.27 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.93–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1662928
title: Materials Data on Li2AgGe by Materials Project

description: Li2AgGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AgGe ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Ag and one Ge atom. The Li–Ag bond length is 2.58 Å. The Li–Ge bond length is 2.62 Å. Ag is bonded in a linear geometry to two equivalent Li atoms. Ge is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1662929
title: Materials Data on LiYbF2 by Materials Project

description: LiYbF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.47 Å. Yb is bonded to six equivalent F atoms to form distorted edge-sharing YbF6 octahedra. There are four shorter (2.29 Å) and two longer (2.33 Å) Yb–F bond lengths. F is bonded to two equivalent Li and three equivalent Yb atoms to form a mixture of distorted edge and corner-sharing FLi2Yb3 trigonal bipyramids.
DOI: 10.17188/1662930
title: Materials Data on PmWO3 by Materials Project

description: PmWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Pm–O bond lengths are 2.92 Å. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent PmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Pm3+ and two equivalent W3+ atoms to form a mixture of distorted edge, face, and corner-sharing OPm4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1662931
title: Materials Data on Bi12RuO20 by Materials Project

description: RuBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ru4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.90 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ru4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OBi3Ru tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1662933
title: Materials Data on MgCoP2O7 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: 10.17188/1662934
title: Materials Data on Lu5Ge3C by Materials Project

description: Lu5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Lu–Ge bond lengths are 2.97 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Lu–Ge bond distances ranging from 2.93–3.51 Å. Both Lu–C bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to nine Lu atoms. C is bonded to six equivalent Lu atoms to form face-sharing CLu6 octahedra.
DOI: 10.17188/1662935
title: Materials Data on Li2VBO4 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: 10.17188/1662936
title: Materials Data on Fe6O5F7 by Materials Project

description: Fe6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Fe–O bond lengths are 2.02 Å. All Fe–F bond lengths are 2.19 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There is one shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.12 Å. In the third Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.24 Å. In the fourth Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.26 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.83+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms.
DOI: 10.17188/1662939
title: Materials Data on Li3FePCO7 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: 10.17188/1662941
title: Materials Data on CeMg3 by Materials Project

description: Mg3Ce crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and four equivalent Ce atoms. There are two shorter (3.18 Å) and four longer (3.37 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three equivalent Ce atoms. There are two shorter (3.18 Å) and four longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and two longer (3.48 Å) Mg–Ce bond lengths. Ce is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face, edge, and corner-sharing CeCe2Mg10 cuboctahedra. Both Ce–Ce bond lengths are 3.18 Å.
DOI: 10.17188/1662942
title: Materials Data on Mn7(PO8)2 by Materials Project

description: Mn7(PO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.48 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–73°. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.81–2.54 Å. In the fourth Mn+3.14+ site, Mn+3.14+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.81–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mn+3.14+ atoms. In the fourth O2- site, O2- is bonded to four Mn+3.14+ atoms to form a mixture of distorted corner and edge-sharing OMn4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.14+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.14+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.14+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+3.14+ and one P5+ atom.
DOI: 10.17188/1662943
title: Materials Data on In3Ni by Materials Project

description: NiIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to twelve equivalent In atoms to form NiIn12 cuboctahedra that share corners with twelve equivalent NiIn12 cuboctahedra, edges with twenty-four equivalent InIn8Ni4 cuboctahedra, faces with six equivalent NiIn12 cuboctahedra, and faces with twelve equivalent InIn8Ni4 cuboctahedra. All Ni–In bond lengths are 3.13 Å. In is bonded to four equivalent Ni and eight equivalent In atoms to form InIn8Ni4 cuboctahedra that share corners with twelve equivalent InIn8Ni4 cuboctahedra, edges with eight equivalent NiIn12 cuboctahedra, edges with sixteen equivalent InIn8Ni4 cuboctahedra, faces with four equivalent NiIn12 cuboctahedra, and faces with fourteen equivalent InIn8Ni4 cuboctahedra. All In–In bond lengths are 3.13 Å.
DOI: 10.17188/1662944
title: Materials Data on RbB(CN)2 by Materials Project

description: RbB(CN)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. There are two shorter (2.90 Å) and two longer (3.04 Å) Rb–N bond lengths. B3+ is bonded in a linear geometry to two equivalent C1+ atoms. Both B–C bond lengths are 1.44 Å. C1+ is bonded in a distorted linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one C1+ atom.
DOI: 10.17188/1662946
title: Materials Data on VZn2O4 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