cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700966
title: Materials Data on Lu15C19 by Materials Project

description: Lu15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Lu–C bond distances ranging from 2.44–2.61 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Lu–C bond distances ranging from 2.26–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Lu–C bond distances ranging from 2.26–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.51–2.56 Å. In the fifth Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.47 Å) and four longer (2.53 Å) Lu–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with six CLu6 octahedra and edges with twelve CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C+2.37- site, C+2.37- is bonded to five Lu3+ and one C+2.37- atom to form distorted CLu5C octahedra that share corners with seven CLu5C octahedra and edges with eight CLu6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Lu3+ and two C+2.37- atoms. The C–C bond length is 1.35 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Lu3+ and one C+2.37- atom to form distorted CLu5C octahedra that share corners with seven CLu5C octahedra and edges with eight CLu6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°. In the fifth C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1700968
title: Materials Data on Ca3LaMn4O12 by Materials Project

description: Ca3LaMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.91 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Mn+3.75+ atoms.
DOI: 10.17188/1700969
title: Materials Data on Tb4Ge6Ir7 by Materials Project

description: Tb4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to six equivalent Ir and six equivalent Ge atoms to form TbGe6Ir6 cuboctahedra that share corners with twelve equivalent TbGe6Ir6 cuboctahedra, faces with six equivalent TbGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Tb–Ir bond lengths are 2.98 Å. All Tb–Ge bond lengths are 3.03 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent TbGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.68 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.60 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.
DOI: 10.17188/1700970
title: Materials Data on Al2O3 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: 10.17188/1700972
title: Materials Data on Pd(CN)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: 10.17188/1700974
title: Materials Data on Yb2GeSe4 by Materials Project

description: Yb2GeSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Se2- atoms to form distorted YbSe6 pentagonal pyramids that share corners with four equivalent YbSe6 pentagonal pyramids, corners with two equivalent GeSe4 tetrahedra, edges with two equivalent YbSe6 pentagonal pyramids, edges with two equivalent GeSe4 tetrahedra, and faces with two equivalent YbSe6 pentagonal pyramids. There are a spread of Yb–Se bond distances ranging from 2.95–3.10 Å. In the second Yb2+ site, Yb2+ is bonded to six Se2- atoms to form distorted YbSe6 pentagonal pyramids that share corners with four equivalent YbSe6 pentagonal pyramids, corners with four equivalent GeSe4 tetrahedra, edges with two equivalent YbSe6 pentagonal pyramids, an edgeedge with one GeSe4 tetrahedra, and faces with two equivalent YbSe6 pentagonal pyramids. There are a spread of Yb–Se bond distances ranging from 2.96–3.05 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six YbSe6 pentagonal pyramids and edges with three YbSe6 pentagonal pyramids. There are two shorter (2.35 Å) and two longer (2.38 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Yb2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a T-shaped geometry to two Yb2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Yb2+ and one Ge4+ atom to form a mixture of distorted face, edge, and corner-sharing SeYb4Ge square pyramids.
DOI: 10.17188/1700975
title: Materials Data on Li2CaCd by Materials Project

description: Li2CaCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CaCd ribbons oriented in the (0, 1, 0) direction. Li is bonded in a distorted linear geometry to one Ca and one Cd atom. The Li–Ca bond length is 3.45 Å. The Li–Cd bond length is 2.91 Å. Ca is bonded in a linear geometry to two equivalent Li atoms. Cd is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1700977
title: Materials Data on USb3 by Materials Project

description: USb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of corner and face-sharing USb12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.44 Å) U–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Sb1- atoms. There are two shorter (3.06 Å) and two longer (3.28 Å) Sb–Sb bond lengths.
DOI: 10.17188/1700978
title: Materials Data on Mn2ZnH12(NO2)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: 10.17188/1700979
title: Materials Data on HfV2N3 by Materials Project

description: HfV2N3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN6 octahedra, corners with four equivalent VN6 octahedra, edges with two equivalent HfN6 octahedra, and edges with ten equivalent VN6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and four longer (2.18 Å) Hf–N bond lengths. V+2.50+ is bonded to six N3- atoms to form VN6 octahedra that share corners with two equivalent HfN6 octahedra, corners with four equivalent VN6 octahedra, edges with five equivalent HfN6 octahedra, and edges with seven equivalent VN6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–N bond distances ranging from 2.05–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Hf4+ and four equivalent V+2.50+ atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to two equivalent Hf4+ and four equivalent V+2.50+ atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1700980
title: Materials Data on CrB2(PbO2)6 by Materials Project

description: CrB2(PbO2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent PbO5 square pyramids. There is three shorter (1.67 Å) and one longer (1.70 Å) Cr–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent CrO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.22–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.82 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms.
DOI: 10.17188/1700981
title: Materials Data on ScNbN by Materials Project

description: ScNbN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Nb atoms to form ScSc6Nb6 cuboctahedra that share corners with six equivalent ScSc6Nb6 cuboctahedra, corners with six equivalent NSc3Nb3 octahedra, edges with six equivalent ScSc6Nb6 cuboctahedra, edges with six equivalent NSc3Nb3 octahedra, and faces with six equivalent ScSc6Nb6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.11 Å. All Sc–Nb bond lengths are 3.13 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Nb–N bond lengths are 2.21 Å. N is bonded to three equivalent Sc and three equivalent Nb atoms to form NSc3Nb3 octahedra that share corners with three equivalent ScSc6Nb6 cuboctahedra, corners with three equivalent NSc3Nb3 octahedra, edges with three equivalent ScSc6Nb6 cuboctahedra, and edges with nine equivalent NSc3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1700982
title: Materials Data on Li6Fe3P8O29 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: 10.17188/1700983
title: Materials Data on Ac by Materials Project

description: Ac is Copper-like structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to twelve Ac atoms to form a mixture of corner, edge, and face-sharing AcAc12 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.98–4.05 Å. In the second Ac site, Ac is bonded to twelve Ac atoms to form a mixture of corner, edge, and face-sharing AcAc12 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.98–4.05 Å.
DOI: 10.17188/1700984
title: Materials Data on AlReGe by Materials Project

description: ReAlGe is Protactinium-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Re is bonded in a 10-coordinate geometry to five equivalent Al and five equivalent Ge atoms. There are four shorter (2.69 Å) and one longer (2.73 Å) Re–Al bond lengths. There are four shorter (2.66 Å) and one longer (2.79 Å) Re–Ge bond lengths. Al is bonded in a distorted q6 geometry to five equivalent Re and five equivalent Ge atoms. There are one shorter (2.68 Å) and four longer (2.71 Å) Al–Ge bond lengths. Ge is bonded in a distorted q6 geometry to five equivalent Re and five equivalent Al atoms.
DOI: 10.17188/1700985
title: Materials Data on Li3Mn(CO3)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: 10.17188/1700986
title: Materials Data on La3(GaRu)2 by Materials Project

description: La3Ru2Ga2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to four Ru and five Ga atoms. There are a spread of La–Ru bond distances ranging from 2.88–3.24 Å. There are a spread of La–Ga bond distances ranging from 3.21–3.56 Å. In the second La site, La is bonded in a 1-coordinate geometry to four Ru and five Ga atoms. There are a spread of La–Ru bond distances ranging from 2.83–3.30 Å. There are a spread of La–Ga bond distances ranging from 3.24–3.65 Å. In the third La site, La is bonded in a 1-coordinate geometry to four Ru and five Ga atoms. There are a spread of La–Ru bond distances ranging from 2.83–3.26 Å. There are a spread of La–Ga bond distances ranging from 3.21–3.50 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to four Ru and five Ga atoms. There are two shorter (3.13 Å) and two longer (3.20 Å) La–Ru bond lengths. There are a spread of La–Ga bond distances ranging from 3.08–3.47 Å. In the fifth La site, La is bonded in a 9-coordinate geometry to four Ru and five Ga atoms. There are two shorter (3.27 Å) and two longer (3.30 Å) La–Ru bond lengths. There are a spread of La–Ga bond distances ranging from 3.10–3.45 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to four Ru and five Ga atoms. There are two shorter (3.15 Å) and two longer (3.30 Å) La–Ru bond lengths. There are a spread of La–Ga bond distances ranging from 3.06–3.49 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.63–2.68 Å. In the third Ru site, Ru is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.71 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to eight La and four Ru atoms to form a mixture of distorted edge, face, and corner-sharing GaLa8Ru4 cuboctahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ru atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ru atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ru atoms. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to eight La and four Ru atoms.
DOI: 10.17188/1700987
title: Materials Data on Rb2Cu(ClF)2 by Materials Project

description: Rb2Cu(ClF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted single-bond geometry to four equivalent Cl1- and one F1- atom. All Rb–Cl bond lengths are 3.27 Å. The Rb–F bond length is 2.70 Å. Cu2+ is bonded to four equivalent Cl1- and two equivalent F1- atoms to form distorted corner-sharing CuCl4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.55 Å. Both Cu–F bond lengths are 1.91 Å. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClRb4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a distorted linear geometry to one Rb1+ and one Cu2+ atom.
DOI: 10.17188/1700988
title: Materials Data on GdYIr2 by Materials Project

description: GdYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.99 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.99 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.
DOI: 10.17188/1700989
title: Materials Data on Li2MnFe(PO4)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: 10.17188/1700990
title: Materials Data on CaNb4O14 by Materials Project

description: CaNb4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six equivalent NbO6 octahedra. There are two shorter (2.48 Å) and six longer (2.63 Å) Ca–O bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six equivalent O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.00 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms.
DOI: 10.17188/1700991
title: Materials Data on Li8Co3NiO8 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: 10.17188/1700993
title: Materials Data on Li2MnSiCO7 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: 10.17188/1700994
title: Materials Data on MnF3 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