cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652979
title: Materials Data on BaNdFeCoO6 by Materials Project

description: BaNdFeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.76 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.92–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Fe3+, and one Co4+ atom.
DOI: 10.17188/1652981
title: Materials Data on SrLa3(Cu2O5)2 by Materials Project

description: SrLa3(Cu2O5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.91 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.89 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two La3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.25+ atoms to form distorted edge-sharing OLa4Cu2 octahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms to form distorted edge-sharing OSr2La2Cu2 octahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.25+ atoms.
DOI: 10.17188/1652982
title: Materials Data on Zr2GaN3 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: 10.17188/1652983
title: Materials Data on WO3 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: 10.17188/1652985
title: Materials Data on UH10C4S(NO3)3 by Materials Project

description: UC4NSO8(NH4)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and one UC4NSO8 cluster. In the UC4NSO8 cluster, U3+ is bonded in a distorted pentagonal bipyramidal geometry to one N3- and six O2- atoms. The U–N bond length is 2.37 Å. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.60 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C4+ site, C4+ 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. N3- is bonded in a distorted linear geometry to one U3+ and one C4+ atom. S2- is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U3+ atom.
DOI: 10.17188/1652986
title: Materials Data on La3Zn by Materials Project

description: La3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve equivalent LaLa8Zn4 cuboctahedra, edges with eight equivalent LaLa8Zn4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with ten equivalent LaLa8Zn4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.52 Å) La–La bond lengths. All La–Zn bond lengths are 3.52 Å. In the second La site, La is bonded in a distorted square co-planar geometry to eight equivalent La and four equivalent Zn atoms. All La–Zn bond lengths are 3.45 Å. Zn is bonded to twelve La atoms to form ZnLa12 cuboctahedra that share corners with four equivalent ZnLa12 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn4 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with eight equivalent LaLa8Zn4 cuboctahedra.
DOI: 10.17188/1652987
title: Materials Data on Rb(CrS2)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: 10.17188/1652988
title: Materials Data on LiZn2(FeO2)4 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: 10.17188/1652989
title: Materials Data on SmMgTiS4 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: 10.17188/1652990
title: Materials Data on Al2CoO4 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: 10.17188/1652991
title: Materials Data on LiV2F7 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: 10.17188/1652993
title: Materials Data on ZnAu2(Cl4O)2 by Materials Project

description: Au2Zn(OCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Au2Zn(OCl4)2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.29–2.39 Å. In the second Au5+ site, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.28–2.37 Å. Zn2+ is bonded in a trigonal bipyramidal geometry to one O2- and four Cl1- atoms. The Zn–O bond length is 2.53 Å. There are a spread of Zn–Cl bond distances ranging from 2.32–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one O2- and one Cl1- atom. The O–Cl bond length is 2.97 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Au5+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au5+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Au5+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Au5+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au5+ and one Zn2+ atom.
DOI: 10.17188/1652994
title: Materials Data on ZnHC4O3 by Materials Project

description: CZnC2O3CH crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen methane molecules; eighteen methane molecules; and six ZnC2O3 ribbons oriented in the (0, 0, 1) direction. In each ZnC2O3 ribbon, Zn2+ is bonded to five O2- atoms to form distorted edge-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 Å. In the second C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C+0.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+0.75+ atom.
DOI: 10.17188/1652996
title: Materials Data on TiZnCu2 by Materials Project

description: Cu2TiZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ti–Cu bond lengths are 2.62 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Zn atoms. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1652997
title: Materials Data on Mg3Cd by Materials Project

description: Mg3Cd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CdMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.24 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg6 cuboctahedra, corners with eighteen equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Cd bond lengths are 3.06 Å. Cd is bonded to six equivalent Mg atoms to form distorted CdMg6 cuboctahedra that share corners with twenty-four MgMg12 cuboctahedra, edges with six equivalent CdMg6 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1652998
title: Materials Data on Yb2Mn2Co15 by Materials Project

description: Yb2Mn2Co15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.92–3.23 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Mn and eighteen Co atoms. Both Yb–Mn bond lengths are 2.80 Å. There are a spread of Yb–Co bond distances ranging from 2.99–3.14 Å. Mn is bonded in a 3-coordinate geometry to one Yb, one Mn, and twelve Co atoms. The Mn–Mn bond length is 2.55 Å. There are a spread of Mn–Co bond distances ranging from 2.51–2.72 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three Yb, one Mn, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYb3MnCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.54 Å. In the second Co site, Co is bonded to three Yb, one Mn, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYb3MnCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.54 Å. In the third Co site, Co is bonded to two equivalent Yb, two equivalent Mn, and eight Co atoms to form distorted CoYb2Mn2Co8 cuboctahedra that share corners with twenty-two CoYb3MnCo8 cuboctahedra, edges with ten CoYb2Mn2Co8 cuboctahedra, and faces with eighteen CoYb3MnCo8 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.41 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two equivalent Yb, two equivalent Mn, and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYb2Mn2Co8 cuboctahedra. All Co–Co bond lengths are 2.41 Å. In the fifth Co site, Co is bonded to two Yb, two equivalent Mn, and eight Co atoms to form distorted CoYb2Mn2Co8 cuboctahedra that share corners with twenty-four CoYb3MnCo8 cuboctahedra, edges with five CoYb2Mn2Co8 cuboctahedra, and faces with twenty-one CoYb3MnCo8 cuboctahedra. There are one shorter (2.34 Å) and one longer (2.47 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to two Yb, two equivalent Mn, and eight Co atoms to form distorted CoYb2Mn2Co8 cuboctahedra that share corners with twenty-four CoYb3MnCo8 cuboctahedra, edges with five CoYb2Mn2Co8 cuboctahedra, and faces with twenty-one CoYb3MnCo8 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.47 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to two Yb, two equivalent Mn, and eight Co atoms to form distorted CoYb2Mn2Co8 cuboctahedra that share corners with twenty-four CoYb3MnCo8 cuboctahedra, edges with five CoYb2Mn2Co8 cuboctahedra, and faces with twenty-one CoYb3MnCo8 cuboctahedra.
DOI: 10.17188/1652999
title: Materials Data on BaVSi2O7 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: 10.17188/1653000
title: Materials Data on Na2CoSiCO7 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: 10.17188/1653001
title: Materials Data on CuNiH16(CN)8 by Materials Project

description: NiCuH16(CN)6(CN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules, one nickel molecule, and one CuH16(CN)6 cluster. In the CuH16(CN)6 cluster, Cu2+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 2.03–2.73 Å. There are three inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.50+ site, C+0.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Cu2+, one C+0.50+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Cu2+ and one C+0.50+ atom. In the third N3- site, N3- is bonded to one Cu2+, one C+0.50+, and two H1+ atoms to form distorted corner-sharing NCuH2C tetrahedra. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1653002
title: Materials Data on PmSm3 by Materials Project

description: Sm3Pm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with twelve equivalent SmPm4Sm8 cuboctahedra, edges with eight equivalent PmSm12 cuboctahedra, edges with sixteen SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with fourteen SmPm4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pm bond lengths are 3.65 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with four equivalent SmPm4Sm8 cuboctahedra, corners with eight equivalent PmSm12 cuboctahedra, edges with twenty-four SmPm4Sm8 cuboctahedra, faces with six equivalent PmSm12 cuboctahedra, and faces with twelve SmPm4Sm8 cuboctahedra. All Sm–Pm bond lengths are 3.65 Å. Pm is bonded to twelve Sm atoms to form PmSm12 cuboctahedra that share corners with four equivalent PmSm12 cuboctahedra, corners with eight equivalent SmPm4Sm8 cuboctahedra, edges with eight equivalent PmSm12 cuboctahedra, edges with sixteen equivalent SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with fourteen SmPm4Sm8 cuboctahedra.
DOI: 10.17188/1653004
title: Materials Data on LiAs4(PO4)4 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: 10.17188/1653005
title: Materials Data on Sr3Fe2(SeO3)6 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