cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715685
title: Materials Data on Li3MnF5 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: 10.17188/1715687
title: Materials Data on Ba3Nd by Materials Project

description: Ba3Nd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Nd atoms to form BaBa8Nd4 cuboctahedra that share corners with twelve equivalent BaBa8Nd4 cuboctahedra, edges with eight equivalent NdBa12 cuboctahedra, edges with sixteen BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with fourteen BaBa8Nd4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.23 Å) Ba–Ba bond lengths. All Ba–Nd bond lengths are 4.23 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Nd atoms to form BaBa8Nd4 cuboctahedra that share corners with four equivalent BaBa8Nd4 cuboctahedra, corners with eight equivalent NdBa12 cuboctahedra, edges with twenty-four BaBa8Nd4 cuboctahedra, faces with six equivalent NdBa12 cuboctahedra, and faces with twelve BaBa8Nd4 cuboctahedra. All Ba–Nd bond lengths are 4.19 Å. Nd is bonded to twelve Ba atoms to form NdBa12 cuboctahedra that share corners with four equivalent NdBa12 cuboctahedra, corners with eight equivalent BaBa8Nd4 cuboctahedra, edges with eight equivalent NdBa12 cuboctahedra, edges with sixteen equivalent BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with fourteen BaBa8Nd4 cuboctahedra.
DOI: 10.17188/1715689
title: Materials Data on Li4Mn5O9F 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: 10.17188/1715690
title: Materials Data on Yb(Al2Cr)4 by Materials Project

description: YbCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Yb–Cr bond lengths are 3.41 Å. There are four shorter (3.01 Å) and eight longer (3.26 Å) Yb–Al bond lengths. Cr is bonded to two equivalent Yb, two equivalent Cr, and eight Al atoms to form distorted CrYb2Al8Cr2 cuboctahedra that share corners with eight equivalent AlYb2Al6Cr4 cuboctahedra, corners with ten equivalent CrYb2Al8Cr2 cuboctahedra, edges with four equivalent CrYb2Al8Cr2 cuboctahedra, edges with four equivalent AlYb2Al6Cr4 cuboctahedra, faces with six equivalent CrYb2Al8Cr2 cuboctahedra, and faces with eight equivalent AlYb2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.58 Å) and four longer (2.69 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the second Al site, Al is bonded to two equivalent Yb, four equivalent Cr, and six Al atoms to form distorted AlYb2Al6Cr4 cuboctahedra that share corners with eight equivalent CrYb2Al8Cr2 cuboctahedra, corners with ten equivalent AlYb2Al6Cr4 cuboctahedra, edges with three equivalent AlYb2Al6Cr4 cuboctahedra, edges with four equivalent CrYb2Al8Cr2 cuboctahedra, faces with seven equivalent AlYb2Al6Cr4 cuboctahedra, and faces with eight equivalent CrYb2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.90 Å.
DOI: 10.17188/1715692
title: Materials Data on Cs2NaBiI6 by Materials Project

description: Cs2NaBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.42 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.17 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.09 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.
DOI: 10.17188/1715693
title: Materials Data on K2NdN5O17 by Materials Project

description: K2NdN5O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.27 Å. Nd is bonded in a distorted q6 geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.57–2.72 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Nd, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one Nd, and one N atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one Nd, and one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one K and one Nd atom.
DOI: 10.17188/1715694
title: Materials Data on AsOsS by Materials Project

description: OsAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os5+ is bonded to three equivalent As3- and three equivalent S2- atoms to form distorted OsAs3S3 octahedra that share corners with eight equivalent OsAs3S3 octahedra, corners with three equivalent AsOs3S tetrahedra, corners with three equivalent SAsOs3 tetrahedra, and edges with two equivalent OsAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Os–As bond distances ranging from 2.49–2.53 Å. There are two shorter (2.34 Å) and one longer (2.36 Å) Os–S bond lengths. As3- is bonded to three equivalent Os5+ and one S2- atom to form distorted AsOs3S tetrahedra that share corners with three equivalent OsAs3S3 octahedra, corners with four equivalent AsOs3S tetrahedra, corners with nine equivalent SAsOs3 tetrahedra, and an edgeedge with one AsOs3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. The As–S bond length is 2.44 Å. S2- is bonded to three equivalent Os5+ and one As3- atom to form SAsOs3 tetrahedra that share corners with three equivalent OsAs3S3 octahedra, corners with four equivalent SAsOs3 tetrahedra, corners with nine equivalent AsOs3S tetrahedra, and an edgeedge with one SAsOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°.
DOI: 10.17188/1715696
title: Materials Data on Dy2SeOF2 by Materials Project

description: Dy2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.03 Å) and two longer (3.05 Å) Dy–Se bond lengths. There are one shorter (2.26 Å) and two longer (2.27 Å) Dy–O bond lengths. The Dy–F bond length is 2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Dy–Se bond lengths are 3.05 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–F bond distances ranging from 2.36–2.43 Å. Se2- is bonded in a 6-coordinate geometry to six Dy3+ atoms. O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, corners with two equivalent FDy4 tetrahedra, edges with two equivalent ODy4 tetrahedra, and edges with two equivalent FDy4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Dy3+ atoms. In the second F1- site, F1- is bonded to four Dy3+ atoms to form distorted FDy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, corners with six equivalent FDy4 tetrahedra, and edges with two equivalent ODy4 tetrahedra.
DOI: 10.17188/1715697
title: Materials Data on MnGaCu2 by Materials Project

description: Cu2MnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu2MnGa ribbons oriented in the (0, 1, 0) direction. Mn is bonded in a linear geometry to two equivalent Cu atoms. Both Mn–Cu bond lengths are 2.49 Å. Cu is bonded in a linear geometry to one Mn and one Ga atom. The Cu–Ga bond length is 2.41 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1715698
title: Materials Data on VH8C2N2O6F 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: 10.17188/1715699
title: Materials Data on HfNiP by Materials Project

description: HfNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent P atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–2.93 Å. There are a spread of Hf–P bond distances ranging from 2.66–2.69 Å. Ni is bonded in a 4-coordinate geometry to six equivalent Hf and four equivalent P atoms. There are a spread of Ni–P bond distances ranging from 2.30–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1715700
title: Materials Data on Li24Mn7Cr5O36 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: 10.17188/1715701
title: Materials Data on LaTb3 by Materials Project

description: Tb3La is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with twelve equivalent TbLa4Tb8 cuboctahedra, edges with eight equivalent LaTb12 cuboctahedra, edges with sixteen TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with fourteen TbLa4Tb8 cuboctahedra. There are four shorter (3.62 Å) and four longer (3.63 Å) Tb–Tb bond lengths. All Tb–La bond lengths are 3.62 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent La atoms to form TbLa4Tb8 cuboctahedra that share corners with four equivalent TbLa4Tb8 cuboctahedra, corners with eight equivalent LaTb12 cuboctahedra, edges with twenty-four TbLa4Tb8 cuboctahedra, faces with six equivalent LaTb12 cuboctahedra, and faces with twelve TbLa4Tb8 cuboctahedra. All Tb–La bond lengths are 3.63 Å. La is bonded to twelve Tb atoms to form LaTb12 cuboctahedra that share corners with four equivalent LaTb12 cuboctahedra, corners with eight equivalent TbLa4Tb8 cuboctahedra, edges with eight equivalent LaTb12 cuboctahedra, edges with sixteen equivalent TbLa4Tb8 cuboctahedra, faces with four equivalent LaTb12 cuboctahedra, and faces with fourteen TbLa4Tb8 cuboctahedra.
DOI: 10.17188/1715702
title: Materials Data on KCaI3 by Materials Project

description: KCaI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.04 Å. Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (3.16 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing IK2Ca2 tetrahedra.
DOI: 10.17188/1715704
title: Materials Data on MoSeCl7O 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: 10.17188/1715705
title: Materials Data on Ga3Hg by Materials Project

description: HgGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HgGa12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.16 Å) Hg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.96–3.18 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Hg and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.96–3.18 Å.
DOI: 10.17188/1715707
title: Materials Data on Ba2NiRuO6 by Materials Project

description: Ba2RuNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.82–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are eight shorter (2.90 Å) and four longer (2.91 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six equivalent NiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.98 Å. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is three shorter (1.90 Å) and three longer (2.04 Å) Ru–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ni–O bond distances ranging from 1.99–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ru6+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ru6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1715708
title: Materials Data on Tl4Bi by Materials Project

description: Tl4Bi is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to nine Tl and three equivalent Bi atoms. There are six shorter (3.50 Å) and three longer (3.60 Å) Tl–Tl bond lengths. All Tl–Bi bond lengths are 3.59 Å. In the second Tl site, Tl is bonded to twelve Tl atoms to form TlTl12 cuboctahedra that share corners with three equivalent BiTl6Bi6 cuboctahedra, corners with six equivalent TlTl12 cuboctahedra, edges with three equivalent BiTl6Bi6 cuboctahedra, edges with twelve equivalent TlTl12 cuboctahedra, and faces with twelve equivalent TlTl12 cuboctahedra. There are six shorter (3.50 Å) and three longer (3.62 Å) Tl–Tl bond lengths. Bi is bonded to six equivalent Tl and six equivalent Bi atoms to form BiTl6Bi6 cuboctahedra that share corners with six equivalent TlTl12 cuboctahedra, corners with six equivalent BiTl6Bi6 cuboctahedra, edges with six equivalent TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, and faces with six equivalent BiTl6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.50 Å.
DOI: 10.17188/1715709
title: Materials Data on MgPt3O4 by Materials Project

description: MgPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.52 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.06 Å. O2- is bonded to two equivalent Mg2+ and three equivalent Pt2+ atoms to form a mixture of corner and edge-sharing OMg2Pt3 trigonal bipyramids.
DOI: 10.17188/1715710
title: Materials Data on NaS by Materials Project

description: NaS crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NaS ribbons oriented in the (0, 0, 1) direction. Na1+ is bonded in a linear geometry to two equivalent S1- atoms. Both Na–S bond lengths are 2.63 Å. S1- is bonded in a linear geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1715711
title: Materials Data on SrBrO5 by Materials Project

description: SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two O atoms. There is one shorter (1.28 Å) and one longer (1.79 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded to three equivalent Sr and one Br atom to form a mixture of distorted edge and corner-sharing OSr3Br tetrahedra. The O–Br bond length is 1.88 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. Br is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1715712
title: Materials Data on V4O7F5 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: 10.17188/1715713
title: Materials Data on Sm3Lu by Materials Project

description: LuSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Sm atoms to form LuSm12 cuboctahedra that share corners with six equivalent LuSm12 cuboctahedra, corners with twelve equivalent SmSm8Lu4 cuboctahedra, edges with eighteen equivalent SmSm8Lu4 cuboctahedra, faces with eight equivalent LuSm12 cuboctahedra, and faces with twelve equivalent SmSm8Lu4 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.63 Å) Lu–Sm bond lengths. Sm is bonded to four equivalent Lu and eight equivalent Sm atoms to form SmSm8Lu4 cuboctahedra that share corners with four equivalent LuSm12 cuboctahedra, corners with fourteen equivalent SmSm8Lu4 cuboctahedra, edges with six equivalent LuSm12 cuboctahedra, edges with twelve equivalent SmSm8Lu4 cuboctahedra, faces with four equivalent LuSm12 cuboctahedra, and faces with sixteen equivalent SmSm8Lu4 cuboctahedra. There are six shorter (3.60 Å) and two longer (3.66 Å) Sm–Sm bond lengths.
DOI: 10.17188/1715714
title: Materials Data on SrCa7Ti3Mn5O20 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