cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719627
title: Materials Data on H8CN5ClO3 by Materials Project

description: (CN5H6O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and four CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.35 Å. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.04 Å. In the fourth N1- site, N1- is bonded in a trigonal non-coplanar geometry to one N1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. In the fifth N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1719628
title: Materials Data on LaMg12 by Materials Project

description: LaMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted edge, face, and corner-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. Both Mg–La bond lengths are 3.95 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. Both Mg–La bond lengths are 3.73 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 3.05 Å. The Mg–La bond length is 3.65 Å. La is bonded in a 12-coordinate geometry to twenty Mg atoms.
DOI: 10.17188/1719629
title: Materials Data on Li5(CoO2)8 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: 10.17188/1719630
title: Materials Data on Ta2Zn2CrO8 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: 10.17188/1719631
title: Materials Data on La2Cu(NCl)2 by Materials Project

description: La2Cu(NCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La2Cu(NCl)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent Cl1- atoms. All La–N bond lengths are 2.56 Å. All La–Cl bond lengths are 3.16 Å. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- and two equivalent Cl1- atoms. All Cu–N bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 3.01 Å. N3- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing NLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu2+ atom.
DOI: 10.17188/1719632
title: Materials Data on Li2P4WO13 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: 10.17188/1719633
title: Materials Data on K3FePCO7 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: 10.17188/1719634
title: Materials Data on Li2V2SiGeO10 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: 10.17188/1719635
title: Materials Data on ErFeC6N6O5 by Materials Project

description: FeErC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two iron molecules and two ErC6N6O5 sheets oriented in the (0, 0, 1) direction. In each ErC6N6O5 sheet, Er3+ is bonded in a 6-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Er–N bond lengths are 2.35 Å. All Er–O bond lengths are 2.92 Å. C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Er3+, one C+3.67+, and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one Er3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1719636
title: Materials Data on Li2Eu5O8 by Materials Project

description: Li2Eu5O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent EuO7 pentagonal bipyramids, corners with two equivalent LiO4 tetrahedra, and edges with three equivalent EuO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are three inequivalent Eu+2.80+ sites. In the first Eu+2.80+ site, Eu+2.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.82 Å) Eu–O bond lengths. In the second Eu+2.80+ site, Eu+2.80+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with five equivalent EuO7 pentagonal bipyramids, and edges with three equivalent LiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.29–2.50 Å. In the third Eu+2.80+ site, Eu+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.25–2.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and five Eu+2.80+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Eu+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and five Eu+2.80+ atoms. In the fourth O2- site, O2- is bonded to four Eu+2.80+ atoms to form a mixture of distorted edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1719637
title: Materials Data on Na2VHgF6 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: 10.17188/1719638
title: Materials Data on VOF3 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: 10.17188/1719639
title: Materials Data on Na3Sr2Ti3(Si2O9)2 by Materials Project

description: Na3Sr2Ti3(Si2O9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.40 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NaO6 octahedra. There are two shorter (2.30 Å) and four longer (2.52 Å) Na–O bond lengths. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.72–3.20 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with three NaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ti–O bond distances ranging from 1.68–2.01 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six NaO6 octahedra. There is two shorter (1.85 Å) and four longer (2.07 Å) Ti–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ti, and one Si atom. In the second O site, O is bonded to three Na and one Ti atom to form a mixture of distorted edge and corner-sharing ONa3Ti trigonal pyramids. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Sr, and one Ti atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ti, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom.
DOI: 10.17188/1719640
title: Materials Data on B5H4NO8 by Materials Project

description: NH4B5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight ammonium molecules and two B5O8 frameworks. In each B5O8 framework, there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms.
DOI: 10.17188/1719641
title: Materials Data on Ba(ClO)2 by Materials Project

description: Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Cl atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) O–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Ba and one O atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to one Ba and three O atoms.
DOI: 10.17188/1719642
title: Materials Data on CeAlH2Ir by Materials Project

description: CeIrAlH2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a hexagonal planar geometry to six equivalent H atoms. All Ce–H bond lengths are 2.55 Å. Ir is bonded to three equivalent Al and two equivalent H atoms to form corner-sharing IrAl3H2 trigonal bipyramids. All Ir–Al bond lengths are 2.52 Å. Both Ir–H bond lengths are 1.70 Å. Al is bonded in a trigonal planar geometry to three equivalent Ir atoms. H is bonded to three equivalent Ce and one Ir atom to form a mixture of edge and corner-sharing HCe3Ir trigonal pyramids.
DOI: 10.17188/1719644
title: Materials Data on SmFeO3 by Materials Project

description: SmFeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 pentagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.44 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.93 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Fe3+ atom. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra.
DOI: 10.17188/1719646
title: Materials Data on Na2Zr2O5 by Materials Project

description: Na2Zr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.86 Å. Zr4+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719647
title: Materials Data on Er5SbPd2 by Materials Project

description: Er5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted ErSb2Pd4 octahedra that share corners with six equivalent ErSb2Pd4 octahedra, corners with sixteen equivalent ErSb2Pd3 trigonal bipyramids, and faces with eight equivalent ErSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Er–Pd bond lengths are 2.98 Å. Both Er–Sb bond lengths are 3.41 Å. In the second Er site, Er is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted ErSb2Pd3 trigonal bipyramids that share corners with four equivalent ErSb2Pd4 octahedra, corners with twelve equivalent ErSb2Pd3 trigonal bipyramids, edges with seven equivalent ErSb2Pd3 trigonal bipyramids, faces with two equivalent ErSb2Pd4 octahedra, and a faceface with one ErSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are one shorter (2.97 Å) and two longer (2.98 Å) Er–Pd bond lengths. Both Er–Sb bond lengths are 3.25 Å. Pd is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1719648
title: Materials Data on Cd2Tc2O7 by Materials Project

description: Tc2Cd2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Tc–O bond lengths are 1.96 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent TcO6 octahedra. There are two shorter (2.24 Å) and six longer (2.62 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tc5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.
DOI: 10.17188/1719650
title: Materials Data on BaEu2CoO5 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: 10.17188/1719651
title: Materials Data on Ca4Mn3CrO10 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: 10.17188/1719652
title: Materials Data on Th3In5 by Materials Project

description: Th3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Th–In bond distances ranging from 3.19–3.61 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Th–In bond distances ranging from 3.29–3.53 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Th and four In atoms. There are two shorter (3.10 Å) and two longer (3.20 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to six Th and four In atoms. There are two shorter (3.01 Å) and one longer (3.36 Å) In–In bond lengths. In the third In site, In is bonded in a 9-coordinate geometry to six Th and three In atoms.
DOI: 10.17188/1719653
title: Materials Data on Yb2Mn(GeO3)4 by Materials Project

description: Yb2Mn(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.28 Å) and two longer (2.41 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.42 Å) Yb–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (1.96 Å) and two longer (2.44 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent YbO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Yb3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ge4+ atom.
DOI: 10.17188/1719654
title: Materials Data on CaCl2 by Materials Project

description: CaCl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ca–Cl bond lengths are 2.92 Å. Cl1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing ClCa4 tetrahedra.
DOI: 10.17188/1719655
title: Materials Data on Mn6O7F5 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: 10.17188/1719656
title: Materials Data on LaNiO3 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