cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717631
title: Materials Data on Yb16S29 by Materials Project

description: Yb16S29 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.13 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.12 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.03 Å. There are seven inequivalent S+1.66- sites. In the first S+1.66- site, S+1.66- is bonded in a 8-coordinate geometry to four Yb3+ and four S+1.66- atoms. There are two shorter (2.59 Å) and two longer (2.80 Å) S–S bond lengths. In the second S+1.66- site, S+1.66- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S+1.66- atoms. In the third S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb5 trigonal bipyramids. In the fourth S+1.66- site, S+1.66- is bonded in a 7-coordinate geometry to four Yb3+ and three S+1.66- atoms. The S–S bond length is 2.49 Å. In the fifth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb5 trigonal bipyramids. In the sixth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb5 trigonal bipyramids. In the seventh S+1.66- site, S+1.66- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent S+1.66- atoms.
DOI: 10.17188/1717632
title: Materials Data on PoCl2 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: 10.17188/1717633
title: Materials Data on Na2CrHgF6 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: 10.17188/1717634
title: Materials Data on LiYbS2 by Materials Project

description: LiYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–S bond lengths are 2.68 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Yb–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing SLi3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717635
title: Materials Data on LiV2P3O10 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: 10.17188/1717636
title: Materials Data on Na2NbO3F5 by Materials Project

description: Na2NbO3F5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 hexagonal pyramids that share corners with two equivalent NbO2F5 pentagonal bipyramids, edges with two equivalent NaOF6 hexagonal pyramids, and edges with two equivalent NbO2F5 pentagonal bipyramids. The Na–O bond length is 2.43 Å. There are a spread of Na–F bond distances ranging from 2.39–2.63 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two O and five F atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.28–2.71 Å. Nb is bonded to two O and five F atoms to form distorted NbO2F5 pentagonal bipyramids that share corners with two equivalent NaOF6 hexagonal pyramids and edges with two equivalent NaOF6 hexagonal pyramids. Both Nb–O bond lengths are 2.00 Å. There are a spread of Nb–F bond distances ranging from 1.94–2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Nb, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nb, and one O atom. In the third O site, O is bonded in a single-bond geometry to one Na atom. There are five inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the second F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the third F site, F is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the fifth F site, F is bonded to three Na and one Nb atom to form corner-sharing FNa3Nb tetrahedra.
DOI: 10.17188/1717637
title: Materials Data on LaMnO3 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: 10.17188/1717638
title: Materials Data on Na2MnBSO7 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: 10.17188/1717639
title: Materials Data on Ba6Nd2Ga4O15 by Materials Project

description: Ba6Nd2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NdO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nd3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Nd3+, and one Ga3+ atom.
DOI: 10.17188/1717641
title: Materials Data on TiCrCuS4 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: 10.17188/1717642
title: Materials Data on KUCrNO9 by Materials Project

description: KUCrNO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.55 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.69 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U6+, and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.
DOI: 10.17188/1717643
title: Materials Data on TiMoO4 by Materials Project

description: TiMoO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ti–O bond length. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Mo4+ atom.
DOI: 10.17188/1717644
title: Materials Data on Gd2IrAu by Materials Project

description: Gd2IrAu 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 four equivalent Ir and four equivalent Au atoms. All Gd–Ir bond lengths are 3.07 Å. All Gd–Au bond lengths are 3.07 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1717645
title: Materials Data on LiCu2C2O7 by Materials Project

description: LiCu2C2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.98 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 are a spread of C–O bond distances ranging from 1.24–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.34 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1717646
title: Materials Data on VWC2 by Materials Project

description: VWC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V5+ is bonded to six equivalent C4- atoms to form VC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–C bond lengths are 2.11 Å. W3+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.17 Å. C4- is bonded to three equivalent V5+ and three equivalent W3+ atoms to form a mixture of corner and edge-sharing CV3W3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717647
title: Materials Data on H4I3NO9 by Materials Project

description: NH4(IO3)3 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one IO3 cluster. In the IO3 cluster, there are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.87 Å) and one longer (2.70 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two I3+ atoms. There are one shorter (1.85 Å) and one longer (2.37 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.85 Å) and one longer (2.64 Å) O–I bond lengths. There are three inequivalent I3+ sites. In the first I3+ site, I3+ is bonded in a distorted octahedral geometry to six O2- atoms. In the second I3+ site, I3+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I3+ site, I3+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1717648
title: Materials Data on Sm6N8O33 by Materials Project

description: Sm6N8O33 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sm6N8O33 ribbon oriented in the (1, 0, 1) direction. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Sm–O bond distances ranging from 2.17–3.11 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 1.78–3.07 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.09–2.74 Å. There are four inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–2.08 Å. In the second N site, N is bonded in a distorted single-bond geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–2.03 Å. In the third N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.48–2.02 Å. In the fourth N site, N is bonded in a 2-coordinate geometry to four O atoms. There are a spread of N–O bond distances ranging from 1.56–2.12 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in an L-shaped geometry to one Sm and one N atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sm and one O atom. The O–O bond length is 2.10 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Sm atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sm, one N, and one O atom. The O–O bond length is 2.03 Å. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two N atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Sm and one N atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Sm and two equivalent O atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm, one N, and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1717649
title: Materials Data on Er3S3OF by Materials Project

description: Er3S3OF crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.70 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2-, two equivalent O2-, and two equivalent F1- atoms. All Er–S bond lengths are 2.92 Å. Both Er–O bond lengths are 2.31 Å. Both Er–F bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Er3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with four equivalent OEr4 tetrahedra and edges with four equivalent FEr4 tetrahedra. F1- is bonded to four equivalent Er3+ atoms to form FEr4 tetrahedra that share corners with four equivalent FEr4 tetrahedra and edges with four equivalent OEr4 tetrahedra.
DOI: 10.17188/1717650
title: Materials Data on Li2CoO3 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: 10.17188/1717651
title: Materials Data on LuSiPt2 by Materials Project

description: LuPt2Si is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Si atoms. There are a spread of Lu–Pt bond distances ranging from 2.97–3.13 Å. There are a spread of Lu–Si bond distances ranging from 2.93–2.98 Å. Pt is bonded in a 12-coordinate geometry to four equivalent Lu and three equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.48–2.60 Å. Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pt atoms.
DOI: 10.17188/1717652
title: Materials Data on LuCuAs2 by Materials Project

description: LuCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.88 Å) and four longer (3.01 Å) Lu–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.53 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent As2- atoms. All As–As bond lengths are 2.73 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1717653
title: Materials Data on CaV(SiO3)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