cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743161
title: Materials Data on Rb4BaV6O18 by Materials Project

description: Rb4Ba(VO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.64 Å. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one V5+ atom.
DOI: 10.17188/1743162
title: Materials Data on Sr2NiWO6 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: 10.17188/1743163
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the hexagonal P622 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.68–2.76 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1743164
title: Materials Data on CsMnBi by Materials Project

description: CsMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All Cs–Mn bond lengths are 4.08 Å. There are four shorter (3.88 Å) and one longer (4.35 Å) Cs–Bi bond lengths. Mn is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnCs4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.94 Å. Bi is bonded in a 9-coordinate geometry to five equivalent Cs and four equivalent Mn atoms.
DOI: 10.17188/1743166
title: Materials Data on HfCrAgS4 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: 10.17188/1743167
title: Materials Data on MnCu4H14(SO9)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: 10.17188/1743168
title: Materials Data on La3IrI3 by Materials Project

description: La3IrI3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La is bonded to two equivalent Ir and four equivalent I atoms to form a mixture of distorted edge and corner-sharing LaIr2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. Both La–Ir bond lengths are 2.91 Å. There are two shorter (3.33 Å) and two longer (3.48 Å) La–I bond lengths. Ir is bonded to six equivalent La atoms to form edge-sharing IrLa6 octahedra. I is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1743169
title: Materials Data on NaHf2TiF11 by Materials Project

description: NaHf2TiF11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two HfF7 pentagonal bipyramids, edges with two equivalent TiF6 octahedra, and edges with four HfF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.24–2.78 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent TiF6 octahedra, a cornercorner with one HfF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one HfF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Hf–F bond distances ranging from 1.96–2.16 Å. In the second Hf4+ site, Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent TiF6 octahedra, a cornercorner with one HfF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one HfF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of Hf–F bond distances ranging from 1.96–2.15 Å. Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six HfF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are a spread of Ti–F bond distances ranging from 2.09–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Hf4+, and one Ti2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Hf4+, and one Ti2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Ti2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Ti2+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Hf4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Hf4+ atoms.
DOI: 10.17188/1743170
title: Materials Data on Hg2W2O7 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: 10.17188/1743171
title: Materials Data on V3Cr3Si2 by Materials Project

description: V3Cr3Si2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Si atoms. Both V–Cr bond lengths are 2.30 Å. There are two shorter (2.57 Å) and two longer (2.58 Å) V–Si bond lengths. Cr is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Si atoms. All Cr–Si bond lengths are 2.57 Å. Si is bonded to six equivalent V and six equivalent Cr atoms to form a mixture of edge and face-sharing SiV6Cr6 cuboctahedra.
DOI: 10.17188/1743172
title: Materials Data on TlSb(PS3)2 by Materials Project

description: TlSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.44 Å. Sb1- is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–2.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Tl3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Tl3+ and one P5+ atom.
DOI: 10.17188/1743173
title: Materials Data on PrPOs2C by Materials Project

description: PrOs2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Pr–C bond lengths are 2.72 Å. Os2- is bonded in a distorted single-bond geometry to one C4- and three equivalent P5+ atoms. The Os–C bond length is 1.89 Å. There are one shorter (2.45 Å) and two longer (2.53 Å) Os–P bond lengths. C4- is bonded to four equivalent Pr3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CPr4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°. P5+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.17188/1743174
title: Materials Data on Li7CrFe3(PO4)6 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: 10.17188/1743175
title: Materials Data on Ca5Pt3 by Materials Project

description: Ca5Pt3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.00–3.44 Å. In the second Ca site, Ca is bonded to four equivalent Pt atoms to form distorted edge-sharing CaPt4 tetrahedra. All Ca–Pt bond lengths are 2.94 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to eight equivalent Ca atoms.
DOI: 10.17188/1743176
title: Materials Data on LuAgS2 by Materials Project

description: LuAgS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Lu–S bond lengths are 2.69 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.69 Å) and two longer (3.32 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1743177
title: Materials Data on Zn5H2(NO7)2 by Materials Project

description: Zn5(HO4)2(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four nitric acid molecules and two Zn5(HO4)2 sheets oriented in the (1, 0, 0) direction. In each Zn5(HO4)2 sheet, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the second Zn site, Zn is bonded to one H and three O atoms to form corner-sharing ZnHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. The Zn–H bond length is 1.67 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Zn–O bond length. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Zn–O bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms.
DOI: 10.17188/1743178
title: Materials Data on Li2TlHg by Materials Project

description: Li2HgTl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Li–Hg bond lengths are 2.89 Å. All Li–Tl bond lengths are 3.03 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1743179
title: Materials Data on YbRu3C by Materials Project

description: YbRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Ru atoms to form YbRu12 cuboctahedra that share corners with twelve equivalent YbRu12 cuboctahedra, faces with six equivalent YbRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Yb–Ru bond lengths are 2.92 Å. Ru is bonded to four equivalent Yb and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RuYb4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.07 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent YbRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743180
title: Materials Data on Dy3Ga8Rh3 by Materials Project

description: Dy3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Rh and twelve Ga atoms to form distorted face-sharing DyGa12Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.50 Å. There are four shorter (3.20 Å) and eight longer (3.22 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Dy–Rh bond lengths. There are four shorter (3.06 Å) and four longer (3.17 Å) Dy–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.62 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Dy, three Rh, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.71 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.55 Å.
DOI: 10.17188/1743181
title: Materials Data on Mn3V3(AgO6)2 by Materials Project

description: V3Mn3(AgO6)2 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.74 Å) and two longer (1.78 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.23 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.29 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–3.05 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.49 Å) Ag–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn+2.33+, and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn+2.33+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Mn+2.33+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1743182
title: Materials Data on Li4Mn3Nb2Ni3O16 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: 10.17188/1743183
title: Materials Data on Eu2GdTaO6 by Materials Project

description: GdEu2TaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.24 Å. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 2.99 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to one Gd3+, four equivalent Eu2+, and one Ta5+ atom.
DOI: 10.17188/1743184
title: Materials Data on AlV4N3 by Materials Project

description: V4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six N atoms to form a mixture of distorted edge and corner-sharing VN6 pentagonal pyramids. There are three shorter (2.06 Å) and three longer (2.07 Å) V–N bond lengths. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All V–Al bond lengths are 2.68 Å. All V–N bond lengths are 2.03 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent NV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent NV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. All Al–Al bond lengths are 2.80 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent V atoms to form a mixture of edge, face, and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N is bonded to six V atoms to form NV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with six equivalent NV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, edges with six equivalent NV6 octahedra, and a faceface with one NV6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1743185
title: Materials Data on Na5LiFe2P2(CO7)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