cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738741
title: Materials Data on Rb2HoCl5 by Materials Project

description: Rb2HoCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.76 Å. Ho3+ is bonded to six Cl1- atoms to form corner-sharing HoCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–Cl bond distances ranging from 2.55–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1738743
title: Materials Data on V7S8 by Materials Project

description: V7S8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–S bond lengths are 2.37 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (2.38 Å) and four longer (2.41 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form distorted corner-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1738744
title: Materials Data on Cs6Fe2O5 by Materials Project

description: Cs6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.06 Å) and two longer (3.44 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.91–3.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.96 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe2+ atom.
DOI: 10.17188/1738745
title: Materials Data on LiVP2HO8 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: 10.17188/1738747
title: Materials Data on Zr(CoN)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: 10.17188/1738748
title: Materials Data on ZnClO8 by Materials Project

description: ZnO8Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnO8Cl clusters. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Zn and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one Cl atom. The O–Cl bond length is 1.52 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.28 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra.
DOI: 10.17188/1738749
title: Materials Data on Ga3Te by Materials Project

description: Ga3Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ga and four equivalent Te atoms. All Ga–Ga bond lengths are 3.09 Å. All Ga–Te bond lengths are 3.32 Å. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Te atoms. All Ga–Te bond lengths are 3.09 Å. Te is bonded in a distorted square co-planar geometry to twelve Ga atoms.
DOI: 10.17188/1738752
title: Materials Data on NbV(Cu3Se4)2 by Materials Project

description: NbV(Cu3Se4)2 is Stannite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All V–Se bond lengths are 2.36 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra, an edgeedge with one NbSe4 tetrahedra, and an edgeedge with one VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNbCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one V5+ and three Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with six SeNbCu3 tetrahedra and edges with three equivalent SeVCu3 tetrahedra.
DOI: 10.17188/1738753
title: Materials Data on Dy4MgIr by Materials Project

description: MgDy4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Dy bond distances ranging from 3.32–3.56 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ir atoms. All Dy–Dy bond lengths are 3.52 Å. All Dy–Ir bond lengths are 2.83 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ir atoms. All Dy–Dy bond lengths are 3.65 Å. Both Dy–Ir bond lengths are 2.82 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ir atoms. All Dy–Dy bond lengths are 3.62 Å. Both Dy–Ir bond lengths are 3.52 Å. Ir is bonded in a 6-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1738754
title: Materials Data on Mo2SeS3 by Materials Project

description: MoS2MoSSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoSSe sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoSSe sheet, Mo4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form distorted edge-sharing MoSe3S3 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. All Mo–S bond lengths are 2.41 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1738755
title: Materials Data on V3(H3O5)2 by Materials Project

description: V3(H3O5)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3(H3O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.63 Å) and four longer (2.00 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms.
DOI: 10.17188/1738756
title: Materials Data on Sb2XeClF11 by Materials Project

description: XeSb2ClF11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight XeSb2ClF11 clusters. Xe is bonded in a linear geometry to one Cl and one F atom. The Xe–Cl bond length is 2.36 Å. The Xe–F bond length is 2.67 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. Cl is bonded in a single-bond geometry to one Xe atom. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1738758
title: Materials Data on BaCoN2 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: 10.17188/1738759
title: Materials Data on MnS2(NO7)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: 10.17188/1738760
title: Materials Data on Li9Ti7Cr6O30 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: 10.17188/1738762
title: Materials Data on DyGaAg by Materials Project

description: DyAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Dy–Ag bond distances ranging from 3.12–3.31 Å. There are a spread of Dy–Ga bond distances ranging from 3.16–3.28 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Dy, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.80 Å. There are two shorter (2.64 Å) and one longer (2.93 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Dy, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.55 Å.
DOI: 10.17188/1738764
title: Materials Data on Fe2H3F2 by Materials Project

description: Fe2HF2H2 is Tenorite-like structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four Fe2HF2 clusters. In each Fe2HF2 cluster, Fe+2.50+ is bonded in a single-bond geometry to one F1- atom. The Fe–F bond length is 2.02 Å. H1- is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a linear geometry to one Fe+2.50+ and one H1- atom.
DOI: 10.17188/1738765
title: Materials Data on AgSbTe2 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: 10.17188/1738766
title: Materials Data on Rb2LiTbCl6 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: 10.17188/1738767
title: Materials Data on Dy(Fe2Si)2 by Materials Project

description: Dy(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.12 Å) and eight longer (3.19 Å) Dy–Fe bond lengths. There are two shorter (2.82 Å) and four longer (2.89 Å) Dy–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Dy, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.69 Å. There are one shorter (2.36 Å) and two longer (2.39 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Fe atoms.
DOI: 10.17188/1738768
title: Materials Data on SrHN by Materials Project

description: SrNH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to five equivalent N3- and three equivalent H1+ atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.83 Å. There are one shorter (2.60 Å) and two longer (2.67 Å) Sr–H bond lengths. N3- is bonded in a distorted single-bond geometry to five equivalent Sr2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to three equivalent Sr2+ and one N3- atom.
DOI: 10.17188/1738769
title: Materials Data on LaU3Al8 by Materials Project

description: U3LaAl8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four U and twelve Al atoms. There are one shorter (2.51 Å) and three longer (3.51 Å) U–U bond lengths. There are a spread of U–Al bond distances ranging from 3.06–3.43 Å. In the second U site, U is bonded in a 10-coordinate geometry to three equivalent U, one La, and twelve Al atoms. The U–La bond length is 3.28 Å. There are a spread of U–Al bond distances ranging from 3.14–3.25 Å. In the third U site, U is bonded in a 1-coordinate geometry to one U, three equivalent La, and twelve Al atoms. All U–La bond lengths are 3.60 Å. There are a spread of U–Al bond distances ranging from 3.04–3.67 Å. La is bonded in a 12-coordinate geometry to four U and twelve Al atoms. There are a spread of La–Al bond distances ranging from 3.24–3.29 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four U, two equivalent La, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing AlLa2U4Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.80 Å. In the second Al site, Al is bonded to five U, one La, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLaU5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.79 Å. In the third Al site, Al is bonded to three equivalent U, three equivalent La, and six Al atoms to form AlLa3U3Al6 cuboctahedra that share corners with eighteen AlLa2U4Al6 cuboctahedra, edges with six equivalent AlLa3U3Al6 cuboctahedra, and faces with eighteen AlLa2U4Al6 cuboctahedra. In the fourth Al site, Al is bonded to six U and six Al atoms to form AlU6Al6 cuboctahedra that share corners with eighteen AlLa2U4Al6 cuboctahedra, edges with six equivalent AlU6Al6 cuboctahedra, and faces with eighteen AlLa2U4Al6 cuboctahedra.
DOI: 10.17188/1738770
title: Materials Data on Nd5Mo3O16 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: 10.17188/1738771
title: Materials Data on Na2YbCdSb2 by Materials Project

description: Na2YbCdSb2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are three shorter (3.31 Å) and two longer (3.65 Å) Na–Sb bond lengths. In the second Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with six equivalent YbSb5 square pyramids, corners with four equivalent NaSb4 tetrahedra, corners with four equivalent CdSb4 tetrahedra, edges with two equivalent YbSb5 square pyramids, and edges with two equivalent CdSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.10–3.16 Å. Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with four equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, corners with six equivalent NaSb4 tetrahedra, edges with four equivalent YbSb5 square pyramids, edges with two equivalent NaSb4 tetrahedra, and edges with four equivalent CdSb4 tetrahedra. There are a spread of Yb–Sb bond distances ranging from 3.19–3.32 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with two equivalent YbSb5 square pyramids, corners with four equivalent NaSb4 tetrahedra, corners with four equivalent CdSb4 tetrahedra, edges with four equivalent YbSb5 square pyramids, and edges with two equivalent NaSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.02 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three Na1+, four equivalent Yb2+, and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Na1+, one Yb2+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1738773
title: Materials Data on CrReW2 by Materials Project

description: W2CrRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two W2CrRe ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to one Cr and one Re atom. The W–Cr bond length is 2.88 Å. The W–Re bond length is 2.32 Å. Cr is bonded in a linear geometry to two equivalent W atoms. Re is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1738774
title: Materials Data on Li5CoO4 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