cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306455
title: Materials Data on Hg(TeO3)2 by Materials Project

description: Hg(TeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.55 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.85–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms.
DOI: 10.17188/1306456
title: Materials Data on ZnTe2O5 by Materials Project

description: ZnTe2O5 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.06 Å) and two longer (2.48 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.39 Å) Zn–O bond lengths. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Te4+ atom.
DOI: 10.17188/1306458
title: Materials Data on Si(HgO2)2 by Materials Project

description: Si(HgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.82 Å. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Si4+ atom.
DOI: 10.17188/1306459
title: Materials Data on AgGeO3 by Materials Project

description: AgGeO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two AgGeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Ag–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.84 Å) Ge–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag2+ and one Ge4+ atom.
DOI: 10.17188/1306461
title: Materials Data on Cs4GeO4 by Materials Project

description: Cs4GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.07 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are two shorter (2.92 Å) and two longer (3.03 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.21 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom.
DOI: 10.17188/1306462
title: Materials Data on Li5LaO4 by Materials Project

description: Li5LaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one La3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one La3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one La3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent La3+ atoms.
DOI: 10.17188/1306463
title: Materials Data on Ba2P6O17 by Materials Project

description: Ba2P6O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.59–2.86 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and 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 one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1306473
title: Materials Data on Na2Ti2O5 by Materials Project

description: Na2Ti2O5 is Chalcostibite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.86 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms.
DOI: 10.17188/1306477
title: Materials Data on Cs2ZnH12(SeO7)2 by Materials Project

description: Cs2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.22 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.12–3.47 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.17 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom.
DOI: 10.17188/1306479
title: Materials Data on Na5V2P(CO4)4 by Materials Project

description: Na5V2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. V3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one C4+ atom.
DOI: 10.17188/1306481
title: Materials Data on Na5Ni2As(CO4)4 by Materials Project

description: Na5Ni2As(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–87°. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–87°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with five NaO6 octahedra. All As–O bond lengths are 1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom.
DOI: 10.17188/1306486
title: Materials Data on Li32Ti5Cr11O48 (SG:5) 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: 10.17188/1306490
title: Materials Data on Ni2(SO4)3 by Materials Project

description: Ni2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–46°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one S6+ atom.
DOI: 10.17188/1306491
title: Materials Data on Li32Ti11Cr5O48 (SG:1) 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: 10.17188/1306492
title: Materials Data on Li32Mn11Cr5O48 (SG:1) 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