cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269406
title: Materials Data on Na8(CuO2)5 by Materials Project

description: Na8Cu5O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Cu+2.40+ atoms to form ONa4Cu2 octahedra that share corners with four equivalent ONa3Cu2 trigonal bipyramids, edges with two equivalent ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to four Na1+ and two Cu+2.40+ atoms to form distorted ONa4Cu2 octahedra that share corners with four ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two ONa3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.40+ atoms to form ONa3Cu2 trigonal bipyramids that share corners with four ONa4Cu2 octahedra, a cornercorner with one ONa3Cu2 trigonal bipyramid, an edgeedge with one ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–50°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.40+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.40+ atoms to form distorted ONa3Cu2 trigonal bipyramids that share corners with two equivalent ONa4Cu2 octahedra, corners with three ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–57°.
DOI: 10.17188/1269407
title: Materials Data on BaSb2Xe5F22 by Materials Project

description: BaSb2(XeF5)4XeF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two XeF2 clusters and one BaSb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaSb2(XeF5)4 framework, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.79–3.08 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are five 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 distorted single-bond geometry to one Ba and one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom.
DOI: 10.17188/1269408
title: Materials Data on InSb2S4Cl 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: 10.17188/1269409
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1269410
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 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 corners with three equivalent LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1269411
title: Materials Data on K2NiF4 by Materials Project

description: K2NiF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with seventeen FK5Ni octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Ni2+ atoms to form distorted FK4Ni2 octahedra that share corners with fourteen FK5Ni octahedra, edges with two equivalent FK4Ni2 octahedra, and faces with eight FK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1269412
title: Materials Data on Bi(BO2)3 by Materials Project

description: BiB3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1269413
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 is Antimony trioxide structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1269414
title: Materials Data on GdSeClO3 by Materials Project

description: GdSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing GdCl2O5 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.25–2.43 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Gd–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms.
DOI: 10.17188/1269415
title: Materials Data on K4VP2S9 by Materials Project

description: K4VP2S9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with seven KS8 hexagonal bipyramids, a cornercorner with one PS4 tetrahedra, corners with two equivalent VS5 trigonal bipyramids, edges with three PS4 tetrahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of K–S bond distances ranging from 3.20–3.60 Å. In the second K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with seven KS8 hexagonal bipyramids, a cornercorner with one PS4 tetrahedra, corners with two equivalent VS5 trigonal bipyramids, edges with three PS4 tetrahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of K–S bond distances ranging from 3.20–3.57 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.63 Å. V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with four KS8 hexagonal bipyramids, edges with two KS8 hexagonal bipyramids, and edges with two PS4 tetrahedra. There are one shorter (2.13 Å) and four longer (2.37 Å) V–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three KS8 hexagonal bipyramids, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three KS8 hexagonal bipyramids, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to three K1+, one V4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to three K1+, one V4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one V4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one V4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted square pyramidal geometry to four K1+ and one V4+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.
DOI: 10.5281/zenodo.4474537
title: Reconsidering Android Taint Analysis Evaluation: A Study on the Impact of Tool Configuration Spaces

description: The data accompanying our ISSTA'2021 submission, <em>Reconsidering Android Taint Analysis Evaluations: A Study of the Impact of Tool Configuration Spaces</em> Structure: <em>results</em>: contains the raw results output by AQL for the runs on Fossdroid and Google Play. Note that we wrote DroidBench results directly to CSV, so there are no "raw" results for them. Instead, see the summaries package. The collection of APKs for both datasets are also in this package. <em>summaries</em>: contains CSV summaries of the three replications of our experiments on all three datasets (including examples of Amandroid's nondetermism on non-default configurations). <em>datasets</em>: contains our FossDroid classified results and justifications. Please see the README.md in that package for more information. <em>diagrams: </em>contains the graphs detailing the FlowDroid and DroidSafe configuration spaces, including their partial orders and disablement relationships. <em>violations</em>: contains the records of violations of our partial orders.
DOI: 10.17188/1269416
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269417
title: Materials Data on MnF3 by Materials Project

description: MnF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–F bond distances ranging from 1.86–2.09 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.
DOI: 10.17188/1269418
title: Materials Data on LaFeO3 (SG:221) 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: 10.17188/1269419
title: Materials Data on LiAsH6(OF2)3 by Materials Project

description: Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.
DOI: 10.17188/1269420
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.58–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269421
title: Materials Data on KBrF4 by Materials Project

description: KBrF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) K–F bond lengths. Br is bonded in a 4-coordinate geometry to four F atoms. There are three shorter (2.04 Å) and one longer (2.05 Å) Br–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Br atom.