cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651607
title: Materials Data on Ce4ZrO10 by Materials Project

description: Ce4ZrO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.35 Å. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Zr–O bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1651608
title: Materials Data on Si3N4 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: 10.17188/1651609
title: Materials Data on Fe6O7F5 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: 10.17188/1651610
title: Materials Data on Al2Pb3N4 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: 10.17188/1651611
title: Materials Data on Na2Zr(WO4)3 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: 10.17188/1651612
title: Materials Data on LiFeF3 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: 10.17188/1651613
title: Materials Data on Rb2AgPdF6 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: 10.17188/1651614
title: Materials Data on LiFeCO4 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: 10.17188/1651616
title: Materials Data on Na2CoBAsO7 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: 10.17188/1651617
title: Materials Data on Mn6O5F7 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: 10.17188/1651618
title: Materials Data on MgPO4 by Materials Project

description: MgPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.95 Å) and two longer (2.05 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1651619
title: Materials Data on Ni(IN)6 by Materials Project

description: Ni(IN1)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four nickel molecules and one IN1 framework. In the IN1 framework, there are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a 2-coordinate geometry to two equivalent I1- atoms. There are one shorter (2.00 Å) and one longer (2.52 Å) N–I bond lengths. In the second N+0.67+ site, N+0.67+ is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.07 Å) and one longer (2.25 Å) N–I bond lengths. In the third N+0.67+ site, N+0.67+ is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.03 Å) and one longer (2.31 Å) N–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.22 Å) and two longer (3.96 Å) I–I bond lengths. In the second I1- site, I1- is bonded in an L-shaped geometry to two N+0.67+ and two I1- atoms. The I–I bond length is 3.61 Å. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four N+0.67+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four I1- atoms. Both I–I bond lengths are 2.78 Å.
DOI: 10.17188/1651620
title: Materials Data on Ho(IO3)3 by Materials Project

description: Ho(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.93 Å) and one longer (2.45 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.80 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.90 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms.
DOI: 10.17188/1651621
title: Materials Data on Mg15B by Materials Project

description: Mg15B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.24 Å. The Mg–B bond length is 2.97 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. B is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1651622
title: Materials Data on Pu2Te4Cl2O11 by Materials Project

description: Pu2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pu7+ sites. In the first Pu7+ site, Pu7+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing PuO7 pentagonal bipyramids. There are a spread of Pu–O bond distances ranging from 2.17–2.47 Å. In the second Pu7+ site, Pu7+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing PuO7 pentagonal bipyramids. There are a spread of Pu–O bond distances ranging from 2.13–2.45 Å. There are four inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.13 Å. In the second Te+2.50+ site, Te+2.50+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.87–1.96 Å. The Te–Cl bond length is 2.79 Å. In the third Te+2.50+ site, Te+2.50+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.87–1.97 Å. The Te–Cl bond length is 2.96 Å. In the fourth Te+2.50+ site, Te+2.50+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.15 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu7+ and one Te+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu7+ and one Te+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu7+ and one Te+2.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pu7+ and one Te+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pu7+ and two Te+2.50+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pu7+ and two Te+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu7+ and one Te+2.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te+2.50+ atoms.
DOI: 10.17188/1651623
title: Materials Data on Tm2WO6 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: 10.17188/1651624
title: Materials Data on Co4NiSb12 by Materials Project

description: Co4NiSb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb+0.83- atoms to form CoSb6 octahedra that share corners with six equivalent CoSb6 octahedra and faces with two equivalent NiSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Sb bond lengths are 2.51 Å. Ni2+ is bonded to twelve equivalent Sb+0.83- atoms to form NiSb12 cuboctahedra that share faces with eight equivalent CoSb6 octahedra. All Ni–Sb bond lengths are 3.27 Å. Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Ni2+ atom.
DOI: 10.17188/1651625
title: Materials Data on Mn6O5F7 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: 10.17188/1651627
title: Materials Data on Ba6Tm2Al4O15 by Materials Project

description: Ba6Tm2Al4O15 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 2.53–3.20 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 2.82–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent AlO4 tetrahedra, edges with four equivalent AlO4 tetrahedra, and faces with two equivalent TmO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.03 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 2.81–2.97 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six AlO4 tetrahedra and a faceface with one BaO8 hexagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BaO8 hexagonal bipyramid and corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. There is three shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent TmO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tm3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tm3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Tm3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tm3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tm3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tm3+, and one Al3+ atom.
DOI: 10.17188/1651628
title: Materials Data on Pr2SiS5 by Materials Project

description: Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.71–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.14 Å. Si4+ is bonded in a trigonal planar geometry to three S2- atoms. All Si–S bond lengths are 2.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.
DOI: 10.17188/1651629
title: Materials Data on LiVF4 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: 10.17188/1651630
title: Materials Data on Tm2Cu(GeO4)2 by Materials Project

description: Tm2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.80 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.72 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.63 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.95 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Tm3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTm2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Tm3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTm2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Tm3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTm2CuGe trigonal pyramids.
DOI: 10.17188/1651632
title: Materials Data on Sr2MgV2(Si2O7)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: 10.17188/1651633
title: Materials Data on V2O3 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: 10.17188/1651635
title: Materials Data on CuTeSeI by Materials Project

description: CuTeSeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuTeSeI sheets oriented in the (0, 0, 1) direction. Cu3+ is bonded to one Te1-, one Se1-, and two equivalent I1- atoms to form corner-sharing CuTeSeI2 tetrahedra. The Cu–Te bond length is 2.56 Å. The Cu–Se bond length is 2.41 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–I bond lengths. Te1- is bonded in a 5-coordinate geometry to one Cu3+ and two equivalent Se1- atoms. There are one shorter (2.61 Å) and one longer (2.67 Å) Te–Se bond lengths. Se1- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+ and two equivalent Te1- atoms. I1- is bonded in a distorted water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1651636
title: Materials Data on Li4Ti4Mn4FeO18 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