cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679853
title: Materials Data on Ba3U2(PO5)4 by Materials Project

description: Ba3U2(PO5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.16 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.30 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one U, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba, one U, and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ba, one U, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, one U, and one P atom.
DOI: 10.17188/1679854
title: Materials Data on TeWNCl4F5 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: 10.17188/1679855
title: Materials Data on Nd3Ge13Os4 by Materials Project

description: Nd3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Nd–Os bond lengths are 3.25 Å. There are eight shorter (3.24 Å) and four longer (3.28 Å) Nd–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ge atoms. All Os–Ge bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Os, and two Ge atoms. There are one shorter (2.70 Å) and one longer (3.06 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1679856
title: Materials Data on Li4Fe3TeO8 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: 10.17188/1679857
title: Materials Data on Ce2(Al3Rh)3 by Materials Project

description: Ce2Rh3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Ce–Rh bond distances ranging from 3.44–3.50 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.21 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.58–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce and three Rh atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Rh atoms.
DOI: 10.17188/1679859
title: Materials Data on PmLuAl2 by Materials Project

description: LuPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Lu–Al bond lengths are 3.12 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.12 Å. Al is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms.
DOI: 10.17188/1679860
title: Materials Data on Cs2RbYBr6 by Materials Project

description: Cs2RbYBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent YBr6 octahedra. All Cs–Br bond lengths are 4.31 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.29 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Y3+ atom.
DOI: 10.17188/1679861
title: Materials Data on TeP2(N2O7)2 by Materials Project

description: P2Te(NO6)2(NO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules and one P2Te(NO6)2 cluster. In the P2Te(NO6)2 cluster, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.60 Å) P–O bond length. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) N–O bond length. Te6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.36 Å) Te–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.56 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one O2- atom.
DOI: 10.17188/1679862
title: Materials Data on Mg16Al12Ge by Materials Project

description: Mg16Al12Ge crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Ge atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. The Mg–Ge bond length is 3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.13 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.03 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Ge atom. There are a spread of Mg–Al bond distances ranging from 3.13–3.26 Å. The Mg–Ge bond length is 2.85 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.12 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Ge atom. There are one shorter (2.74 Å) and one longer (2.77 Å) Al–Al bond lengths. The Al–Ge bond length is 2.98 Å. Ge is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.
DOI: 10.17188/1679863
title: Materials Data on UMnO4 by Materials Project

description: MnUO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of U–O bond distances ranging from 1.98–2.18 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent UO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.16 Å) and four longer (2.24 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1679864
title: Materials Data on LiFe2F9 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: 10.17188/1679865
title: Materials Data on Na3Zr2Si2PO12 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: 10.17188/1679866
title: Materials Data on Rb2NaSbBr6 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: 10.17188/1679867
title: Materials Data on BaAs2O5 by Materials Project

description: BaAs2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.31 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.88 Å) As–O bond length. In the second As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.87 Å. In the fourth As4+ site, As4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.89 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two As4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one As4+, and one O2- atom. The O–O bond length is 2.46 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one As4+, and one O2- atom. The O–O bond length is 2.39 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two O2- atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.24 Å.
DOI: 10.17188/1679868
title: Materials Data on BaSnN2 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: 10.17188/1679869
title: Materials Data on Nd3Lu by Materials Project

description: LuNd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Nd atoms to form LuNd12 cuboctahedra that share corners with twelve equivalent LuNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Lu4 cuboctahedra, faces with six equivalent LuNd12 cuboctahedra, and faces with twelve equivalent NdNd8Lu4 cuboctahedra. All Lu–Nd bond lengths are 3.62 Å. Nd is bonded to four equivalent Lu and eight equivalent Nd atoms to form NdNd8Lu4 cuboctahedra that share corners with twelve equivalent NdNd8Lu4 cuboctahedra, edges with eight equivalent LuNd12 cuboctahedra, edges with sixteen equivalent NdNd8Lu4 cuboctahedra, faces with four equivalent LuNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Lu4 cuboctahedra. All Nd–Nd bond lengths are 3.62 Å.
DOI: 10.17188/1679870
title: Materials Data on Dy(Mo3S4)2 by Materials Project

description: DyMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.71 Å) and six longer (3.00 Å) Dy–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Dy3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Dy3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1679871
title: Materials Data on SrLaMnO4 by Materials Project

description: LaSrMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn3+ atoms to form distorted OSr2La2Mn2 octahedra that share corners with fourteen OSrLa4Mn octahedra, edges with two equivalent OSr2La2Mn2 octahedra, and faces with eight OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with seventeen OSrLa4Mn octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OSrLa4Mn octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1679872
title: Materials Data on NaV3(PbO3)4 by Materials Project

description: NaV3(PbO3)4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.83 Å) Na–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is three shorter (1.74 Å) and one longer (1.77 Å) V–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Pb2+ atoms.
DOI: 10.17188/1679874
title: Materials Data on CuCO3 by Materials Project

description: CuCO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two carbon dioxide molecules and one CuO sheet oriented in the (0, 0, 1) direction. In the CuO sheet, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1679875
title: Materials Data on Li2FeSiO4 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: 10.17188/1679876
title: Materials Data on TbSnPt2 by Materials Project

description: TbPt2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. All Tb–Pt bond lengths are 2.89 Å. All Tb–Sn bond lengths are 3.48 Å. Pt is bonded in a 8-coordinate geometry to three equivalent Tb, one Pt, and four equivalent Sn atoms. The Pt–Pt bond length is 2.70 Å. There are one shorter (2.81 Å) and three longer (3.11 Å) Pt–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to six equivalent Tb and eight equivalent Pt atoms.
DOI: 10.17188/1679877
title: Materials Data on Cs2TaHgF6 by Materials Project

description: Cs2TaHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TaF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.60 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.00 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent TaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 3.04 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Ta3+, and one Hg1+ atom.
DOI: 10.17188/1679878
title: Materials Data on SrGe3Pt by Materials Project

description: SrPtGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to five equivalent Pt and twelve Ge atoms. There are four shorter (3.54 Å) and one longer (3.68 Å) Sr–Pt bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.35–3.48 Å. Pt is bonded in a 5-coordinate geometry to five equivalent Sr and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.53 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Pt, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.74 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Sr, one Pt, and four equivalent Ge atoms.
DOI: 10.17188/1679879
title: Materials Data on LiCoPO4 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