cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719757
title: Materials Data on FeH24C6(IO3)2 by Materials Project

description: FeH24(CO)6(I)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and one FeH24(CO)6 cluster. In the FeH24(CO)6 cluster, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CH3O tetrahedra. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–O bond lengths. There are three inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+2.17- site, C+2.17- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+2.17- site, C+2.17- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+2.17-, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+2.17-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one C+2.17-, and one H1+ atom.
DOI: 10.17188/1719758
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two MgSiO2 ribbons oriented in the (0, 0, 1) direction. In each MgSiO2 ribbon, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.35 Å. In the second Mg2+ site, Mg2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Mg–O bond lengths are 1.99 Å. Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.59 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1719759
title: Materials Data on Ti6Ga16Rh7 by Materials Project

description: Ti6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Ti–Ga bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.52 Å) and four longer (2.66 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Rh atoms. In the second Ga site, Ga is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing GaRh4 tetrahedra.
DOI: 10.17188/1719760
title: Materials Data on ScNb(NiSn)2 by Materials Project

description: ScNb(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.65 Å) and one longer (2.73 Å) Sc–Ni bond lengths. There are three shorter (3.03 Å) and three longer (3.04 Å) Sc–Sn bond lengths. Nb is bonded to four Ni and six Sn atoms to form distorted face-sharing NbNi4Sn6 tetrahedra. There are one shorter (2.52 Å) and three longer (2.61 Å) Nb–Ni bond lengths. There are three shorter (3.01 Å) and three longer (3.05 Å) Nb–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Nb, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.65 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Nb, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.72 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Nb, and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Nb, and four Ni atoms.
DOI: 10.17188/1719761
title: Materials Data on PdC4S4(IN4)2 by Materials Project

description: PdC4S4(N4I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdC4S4(N4I)2 ribbons oriented in the (-1, 0, 1) direction. Pd2+ is bonded in a distorted octahedral geometry to two equivalent N1- and four S2- atoms. Both Pd–N bond lengths are 2.13 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.37 Å. The C–S bond length is 1.62 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.80 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 2.87 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a 2-coordinate geometry to one Pd2+, one C4+, and one I1- atom. The N–I bond length is 2.32 Å. In the fourth N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one I1- atom. The N–I bond length is 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pd2+, one C4+, and one N1- atom. I1- is bonded in a 2-coordinate geometry to two N1- atoms.
DOI: 10.17188/1719762
title: Materials Data on MnNbTc2 by Materials Project

description: NbTc2Mn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbTc2Mn ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.21 Å. Tc3- is bonded in a linear geometry to one Nb4+ and one Mn2+ atom. The Tc–Mn bond length is 2.62 Å. Mn2+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1719763
title: Materials Data on ErMgS3 by Materials Project

description: MgErS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent ErS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.58–2.70 Å. Er3+ is bonded to four S+1.67- atoms to form ErS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–76°. There are two shorter (2.58 Å) and two longer (2.62 Å) Er–S bond lengths. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Er3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Er3+ atoms to form distorted edge-sharing SEr2Mg2 trigonal pyramids.
DOI: 10.17188/1719764
title: Materials Data on LiFeB2O5 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: 10.17188/1719765
title: Materials Data on Zn7H10(SO9)2 by Materials Project

description: Zn7H10(SO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with six ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.30 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.45 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.21 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is two shorter (1.97 Å) and two longer (2.02 Å) Zn–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom.
DOI: 10.17188/1719767
title: Materials Data on Li4FeOF4 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: 10.17188/1719768
title: Materials Data on K2Mn(SO6)2 by Materials Project

description: K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.95 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.78 Å. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.98 Å. In the third Mn site, Mn is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Mn–O bond lengths are 1.98 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a distorted linear geometry to one K and one S atom.
DOI: 10.17188/1719769
title: Materials Data on GaNi3Sb by Materials Project

description: Ni3GaSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three equivalent Ga, and three equivalent Sb atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.70 Å. All Ni–Ga bond lengths are 2.68 Å. All Ni–Sb bond lengths are 2.70 Å. In the second Ni site, Ni is bonded to six equivalent Ni, two equivalent Ga, and three equivalent Sb atoms to form a mixture of distorted corner and face-sharing NiGa2Ni6Sb3 trigonal bipyramids. Both Ni–Ga bond lengths are 2.48 Å. All Ni–Sb bond lengths are 2.38 Å. Ga is bonded in a 8-coordinate geometry to eight Ni atoms. Sb is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1719770
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.22 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.07 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.66–2.80 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and five Si atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.19 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1719771
title: Materials Data on RbS by Materials Project

description: RbS is Tetraauricupride structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S1- atoms. There are a spread of Rb–S bond distances ranging from 3.47–3.50 Å. S1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1719772
title: Materials Data on BeAsO5 by Materials Project

description: BeAsO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two BeAsO5 sheets oriented in the (0, 0, 1) direction. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Be atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Be and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Be and one As atom.
DOI: 10.17188/1719773
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (0, 0, 1) direction. Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are one shorter (2.86 Å) and five longer (2.87 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1719774
title: Materials Data on Hf2Sc3Si4 by Materials Project

description: Sc3Hf2Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent HfSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sc–Si bond distances ranging from 2.73–2.94 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent HfSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent HfSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Sc–Si bond distances ranging from 2.76–3.08 Å. Hf4+ is bonded to six Si4- atoms to form distorted HfSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent HfSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent HfSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Hf–Si bond distances ranging from 2.63–2.81 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc+2.67+, three equivalent Hf4+, and one Si4- atom.
DOI: 10.17188/1719775
title: Materials Data on K3NdF6 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