cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747775
title: Materials Data on Lu6InCo2 by Materials Project

description: Lu6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.77 Å) and one longer (3.10 Å) Lu–Co bond lengths. There are one shorter (3.05 Å) and one longer (3.27 Å) Lu–In bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.87 Å) and one longer (3.17 Å) Lu–Co bond lengths. There are one shorter (3.18 Å) and one longer (3.55 Å) Lu–In bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.70 Å) and two longer (2.82 Å) Lu–Co bond lengths. The Lu–In bond length is 3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.42 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.26 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Lu atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Lu atoms.
DOI: 10.17188/1747777
title: Materials Data on ZnS 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: 10.17188/1747778
title: Materials Data on Tl3V by Materials Project

description: VTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Tl atoms to form VTl12 cuboctahedra that share corners with twelve equivalent VTl12 cuboctahedra, edges with twenty-four equivalent TlTl8V4 cuboctahedra, faces with six equivalent VTl12 cuboctahedra, and faces with twelve equivalent TlTl8V4 cuboctahedra. All V–Tl bond lengths are 3.29 Å. Tl is bonded to four equivalent V and eight equivalent Tl atoms to form TlTl8V4 cuboctahedra that share corners with twelve equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen equivalent TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen equivalent TlTl8V4 cuboctahedra. All Tl–Tl bond lengths are 3.29 Å.
DOI: 10.17188/1747780
title: Materials Data on SrLa3Mn2Cr2O12 by Materials Project

description: SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.19 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.81 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CrO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, one Cr+4.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Cr+4.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Mn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom.
DOI: 10.17188/1747781
title: Materials Data on Li7(CoO3)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: 10.17188/1747782
title: Materials Data on Sn3Sb by Materials Project

description: Sn3Sb is beta Sn-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six Sn atoms to form distorted corner-sharing SnSn6 pentagonal pyramids. There are four shorter (3.10 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Sn and two equivalent Sb atoms. Both Sn–Sn bond lengths are 3.19 Å. Both Sn–Sb bond lengths are 3.12 Å. Sb is bonded in a 6-coordinate geometry to four equivalent Sn and two equivalent Sb atoms. Both Sb–Sb bond lengths are 3.19 Å.
DOI: 10.17188/1747783
title: Materials Data on Ca5As3CO12 by Materials Project

description: Ca5(AsO4)3C crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two methane molecules and one Ca5(AsO4)3 framework. In the Ca5(AsO4)3 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. As+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one As+3.33+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one As+3.33+ atom to form distorted edge-sharing OCa3As tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As+3.33+ atom.
DOI: 10.17188/1747785
title: Materials Data on Cr5Te8 by Materials Project

description: Cr5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–Te bond distances ranging from 2.68–2.81 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–Te bond distances ranging from 2.68–2.79 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.76 Å) and two longer (2.77 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the third Te2- site, Te2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeCr4 trigonal pyramids.
DOI: 10.17188/1747786
title: Materials Data on LiCo3O4 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: 10.17188/1747787
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Cd atoms to form distorted MgMg3Cd9 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with four equivalent MgMg3Cd9 cuboctahedra, edges with fourteen CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.10–3.19 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with five equivalent MgMg3Cd9 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with eight equivalent MgMg3Cd9 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.19 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg3Cd9 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with nine equivalent MgMg3Cd9 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with six equivalent MgMg3Cd9 cuboctahedra, and faces with fourteen CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.11–3.21 Å.
DOI: 10.17188/1747788
title: Materials Data on TiZn(Si2O5)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: 10.17188/1747789
title: Materials Data on Na3V2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747790
title: Materials Data on K2TbF5 by Materials Project

description: K2TbF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.90 Å. Tb3+ is bonded to seven F1- atoms to form distorted edge-sharing TbF7 pentagonal bipyramids. There are a spread of Tb–F bond distances ranging from 2.21–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Tb3+ atoms.
DOI: 10.17188/1747791
title: Materials Data on TbVO2 by Materials Project

description: TbVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are two shorter (2.27 Å) and four longer (2.46 Å) Tb–O bond lengths. V is bonded in a linear geometry to two equivalent O atoms. Both V–O bond lengths are 1.88 Å. O is bonded to three equivalent Tb and one V atom to form a mixture of distorted corner and edge-sharing OTb3V tetrahedra.
DOI: 10.6084/m9.figshare.13363679
title: PS Z (Chapter II, Evans Dissertation)

description: This is drone product set Z from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Pawcatuck riparian area in Bradford, RI, USA. The imagery was collected on July 25, 2019 using a DJI Phantom 3 Professional drone. Note that the elevation values are only reliable for examining relative topography across the site. The built-in drone GPS was used for georeferencing during SfM processing, and the EXIF data provided inaccurate altitude measurements. The XY locations are more reliable based on checks against alignment with base maps in ArcGIS. The drone PS' relative accuracy was deemed acceptable for the purposes in Chapter II. Automated drone flight paths were used to collect nadir and angled aerial images with sufficient image overlap for SfM processing in Agisoft PhotoScan Professional. The PhotoScan-generated report includes additional details on the SfM processing workflow and on the drone products.<br>Please see Alexandra's dissertation (University of New Hampshire) for more information on the drone products and project.<br>These materials were made using resources from an NSF EPSCoR funded project “RII Track-2 FEC: Strengthening the scientific basis for decision-making about dams: Multi-scale, coupled-systems research on ecological, social, and economic trade-offs” (a.k.a. "Future of Dams"). Support for this project is provided by the National Science Foundation’s Research Infrastructure Improvement NSF #IIA-1539071. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.
DOI: 10.6084/m9.figshare.13363679.v1
title: PS Z (Chapter II, Evans Dissertation)

description: This is drone product set Z from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Pawcatuck riparian area in Bradford, RI, USA. The imagery was collected on July 25, 2019 using a DJI Phantom 3 Professional drone. Note that the elevation values are only reliable for examining relative topography across the site. The built-in drone GPS was used for georeferencing during SfM processing, and the EXIF data provided inaccurate altitude measurements. The XY locations are more reliable based on checks against alignment with base maps in ArcGIS. The drone PS' relative accuracy was deemed acceptable for the purposes in Chapter II. Automated drone flight paths were used to collect nadir and angled aerial images with sufficient image overlap for SfM processing in Agisoft PhotoScan Professional. The PhotoScan-generated report includes additional details on the SfM processing workflow and on the drone products.<br>Please see Alexandra's dissertation (University of New Hampshire) for more information on the drone products and project.<br>These materials were made using resources from an NSF EPSCoR funded project “RII Track-2 FEC: Strengthening the scientific basis for decision-making about dams: Multi-scale, coupled-systems research on ecological, social, and economic trade-offs” (a.k.a. "Future of Dams"). Support for this project is provided by the National Science Foundation’s Research Infrastructure Improvement NSF #IIA-1539071. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.
DOI: 10.17188/1747792
title: Materials Data on Li4V(PO3)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
DOI: 10.17188/1747793
title: Materials Data on YbEu3O6 by Materials Project

description: YbEu3O6 is Spinel-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent EuO6 octahedra and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Yb–O bond lengths are 2.36 Å. Eu3+ is bonded to six equivalent O2- atoms to form distorted EuO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent EuO6 octahedra, edges with two equivalent YbO6 octahedra, and edges with four equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Eu–O bond distances ranging from 2.28–2.39 Å. O2- is bonded to one Yb3+ and three equivalent Eu3+ atoms to form a mixture of distorted edge and corner-sharing OYbEu3 trigonal pyramids.
DOI: 10.17188/1747794
title: Materials Data on RbVH6SeO9 by Materials Project

description: RbVH6SeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.28 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. There are six 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 0.98 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 O2- atom. The H–O bond length is 1.01 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom.
DOI: 10.17188/1747795
title: Materials Data on Ho7(TeAu)2 by Materials Project

description: Ho7(AuTe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.95 Å. There are one shorter (3.07 Å) and two longer (3.19 Å) Ho–Te bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.23 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to three Au and one Te atom. There are two shorter (2.92 Å) and one longer (3.50 Å) Ho–Au bond lengths. The Ho–Te bond length is 3.12 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.97 Å) and one longer (3.77 Å) Ho–Au bond lengths. Both Ho–Te bond lengths are 3.18 Å. In the fifth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.19 Å. In the sixth Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.25 Å) Ho–Te bond lengths. In the seventh Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.08 Å. Both Ho–Te bond lengths are 3.22 Å. In the eighth Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.22 Å. Both Ho–Te bond lengths are 3.08 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Ho atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Ho atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Ho atoms.
DOI: 10.17188/1747796
title: Materials Data on Pu4Sb3 by Materials Project

description: Pu4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pu is bonded to six equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing PuSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are three shorter (3.16 Å) and three longer (3.28 Å) Pu–Sb bond lengths. Sb is bonded to eight equivalent Pu atoms to form a mixture of distorted edge, face, and corner-sharing SbPu8 hexagonal bipyramids.
DOI: 10.17188/1747797
title: Materials Data on C2SNOF by Materials Project

description: C2NSOF crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four fluorocarbonyl thiocyanate molecules. there are two 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 1.17 Å. The C–S bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.78 Å. The C–O bond length is 1.19 Å. The C–F bond length is 1.36 Å. N3- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted trigonal bipyramidal geometry to two C4+ atoms. O2- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1747798
title: Materials Data on AgGeO3 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