cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677244
title: Materials Data on Na17Zr12Si11P7O72 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: 10.17188/1677245
title: Materials Data on CaLa4Si3O13 by Materials Project

description: CaLa4Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.92 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.88 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two La3+, and one Si4+ atom.
DOI: 10.17188/1677246
title: Materials Data on CoCIN5O4 by Materials Project

description: CoCN3O4IN2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two CoCN3O4I ribbons oriented in the (0, 0, 1) direction. In each CoCN3O4I ribbon, Co4+ is bonded in a trigonal planar geometry to two N+0.20+ and one O2- atom. There is one shorter (1.54 Å) and one longer (1.68 Å) Co–N bond length. The Co–O bond length is 1.75 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.20–1.48 Å. There are three inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co4+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a water-like geometry to one O2- and one I1- atom. The N–O bond length is 1.50 Å. The N–I bond length is 1.96 Å. In the third N+0.20+ site, N+0.20+ is bonded in a bent 150 degrees geometry to one Co4+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+0.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+0.20+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one I1- atom. The O–I bond length is 2.03 Å. I1- is bonded in a bent 120 degrees geometry to one N+0.20+ and one O2- atom.
DOI: 10.17188/1677247
title: Materials Data on Na3BrCl2 by Materials Project

description: Na3BrCl2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one Br1- and five equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBrCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Na–Br bond length is 2.97 Å. There are one shorter (2.84 Å) and four longer (2.92 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.92 Å. Both Na–Cl bond lengths are 2.93 Å. In the third Na1+ site, Na1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.92 Å. Both Na–Cl bond lengths are 2.93 Å. Br1- is bonded to six Na1+ atoms to form BrNa6 octahedra that share corners with two equivalent ClNa6 octahedra, corners with four equivalent BrNa6 octahedra, edges with four equivalent BrNa6 octahedra, and edges with eight equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to six Na1+ atoms to form ClNa6 octahedra that share a cornercorner with one BrNa6 octahedra, corners with five equivalent ClNa6 octahedra, edges with four equivalent BrNa6 octahedra, and edges with eight equivalent ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1677249
title: Materials Data on Gd2Al3Ge4 by Materials Project

description: Gd2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to six Al and eight Ge atoms. There are a spread of Gd–Al bond distances ranging from 3.20–3.47 Å. There are a spread of Gd–Ge bond distances ranging from 3.12–3.19 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to four equivalent Gd and six Ge atoms. There are four shorter (2.58 Å) and two longer (2.80 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Gd and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.86 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, three Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd and five Al atoms.
DOI: 10.17188/1677250
title: Materials Data on LaFeAsO 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: 10.17188/1677251
title: Materials Data on Sr4NdMn5O15 by Materials Project

description: Sr4NdMn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with two equivalent NdO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.65–2.74 Å. There are three inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.94 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.80+ atoms.
DOI: 10.17188/1677252
title: Materials Data on AgSb3PbS6 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: 10.17188/1677253
title: Materials Data on FeNiO3 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: 10.17188/1677254
title: Materials Data on GdTmIr2 by Materials Project

description: TmGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tm–Ir bond lengths are 2.96 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Gd atoms.
DOI: 10.17188/1677255
title: Materials Data on RbSc3F10 by Materials Project

description: RbSc3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.02–3.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms.
DOI: 10.17188/1677256
title: Materials Data on BaCo2(PO4)2 by Materials Project

description: BaCo2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom.
DOI: 10.17188/1677258
title: Materials Data on TbAgH10C20(N3O4)2 by Materials Project

description: Tb(CO2)4AgH4(CN)6(C)4(CH)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen methane molecules; twenty-four methane molecules; four AgH4(CN)6 clusters; and two Tb(CO2)4 ribbons oriented in the (0, 0, 1) direction. In each AgH4(CN)6 cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–H bond length is 1.08 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In each Tb(CO2)4 ribbon, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom.
DOI: 10.17188/1677259
title: Materials Data on Rb2O by Materials Project

description: Rb2O is Hydrophilite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.93 Å. O2- is bonded to six Rb1+ atoms to form a mixture of edge and corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°.
DOI: 10.17188/1677260
title: Materials Data on Zr2TcMo by Materials Project

description: Zr2MoTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2MoTc ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Mo and one Tc atom. The Zr–Mo bond length is 2.40 Å. The Zr–Tc bond length is 2.31 Å. Mo is bonded in a linear geometry to two equivalent Zr atoms. Tc is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1677261
title: Materials Data on Sr3Ho2(BO3)4 by Materials Project

description: Sr3Ho2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.50 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.68 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Ho3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ho3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Ho3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Ho3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ho3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Ho3+, and one B3+ atom.
DOI: 10.17188/1677262
title: Materials Data on Na2CoO3 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: 10.17188/1677263
title: Materials Data on NdMgRh by Materials Project

description: MgNdRh crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four equivalent Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.76–2.88 Å. Nd is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Nd–Rh bond distances ranging from 3.01–3.09 Å. Rh is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Nd atoms.
DOI: 10.17188/1677264
title: Materials Data on Mn3Zn by Materials Project

description: Mn3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Zn atoms. All Mn–Mn bond lengths are 2.52 Å. All Mn–Zn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Zn atoms. All Mn–Zn bond lengths are 2.91 Å. Zn is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.
DOI: 10.17188/1677265
title: Materials Data on V(C2N3)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