Metal-Organic Frameworks Properties Repository for Integrated Mechanical and PiezoElectric Data
[ MOFPrime ]


A Database of Metal-Organic Frameworks with DFT-derived Elastic and Piezoelectric Properties

Welcome to the MOFPrime Database!


This is an ongoing open-access project that contains DFT-calculated electromechanical properties of functional crystalline materials, with a particular emphasis on small metal-organic frameworks (MOFs). These materials are of growing interest for piezoelectric and mechanical applications, and we encourage you to explore the database to identify promising MOF candidates for experimental growth and characterisation.

Our dataset also includes a wide selection of small biomolecular crystals, suitable for benchmarking, materials screening or further computational analysis. Are you a computational chemist? Download some CIFs and let us know how your predictions compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggestions for new MOFs or functional crystal structures to include in future screenings. A preprint with full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.
Predicted Dielectric Constant: ε ≤ 5
Predicted Dielectric Constant: ε > 5
ID Crystal Image CSD ID Piezoelectric Stress [C/m2] / Strain Constants [pC/N] Elastic Constants [GPa]
edij ed_1 ed_2 ed_3 ed_4 ed_5 ed_6 cij c_1 c_2 c_3 c_4 c_5 c_6
51
Crystal Name: catena-((μ3-2-(1H-Tetrazol-5-yl)pyrazine)-(μ2-chloro)-mercury(ii))     Chemical Formula: (C5 H3 Cl1 Hg1 N6)n     H-M Space Group: P1


HD View  3D View  Crystal Details
KABSAJ		 e1_ 0.07 -0.03 0.15 -0.15 -0.01 0.1 c1_ 20.47 18.3 11.57 1.01 -3.13 1.88
e2_ 0.14 -0.15 0.07 0.02 -0.03 -0.05 c2_ 18.3 45.25 26.13 -0.35 -6.63 0.4
e3_ 0.4 0.15 0.09 -0.1 -0.03 0.08 c3_ 11.57 26.13 37.05 4.92 -9.13 -1.41
d1_ 32.45 -21.75 10.08 -88.56 -19.97 -154.66 c4_ 1.01 -0.35 4.92 9.06 -0.42 -3.58
d2_ -40.49 9.52 27.47 133.66 98.35 346.21 c5_ -3.13 -6.63 -9.13 -0.42 4.13 -0.56
d3_ 15.81 -4.66 8.97 12.53 28.85 73.03 c6_ 1.88 0.4 -1.41 -3.58 -0.56 1.71
52
Crystal Name: catena-((μ2-4-Amino-6-methyl-1,2,4-triazine-3-thione-5-one-N,S,S)-silver(i) perchlorate)     Chemical Formula: (C4 H6 Ag1 N4 O1 S1 1+)n,n(Cl1 O4 1-)     H-M Space Group: P21


HD View  3D View  Crystal Details
KARRIF		 e1_ 0 0 0 0 0 0.02 c1_ 32.34 18.86 17.04 0 -3.48 0
e2_ -0.05 0.11 0.03 0 0.06 0 c2_ 18.86 22.46 15.82 0 -1.22 0
e3_ 0 0 0 0.04 0 -0.01 c3_ 17.04 15.82 20.89 0 -4.19 0
d1_ 0 0 0 1.44 0 4.58 c4_ 0 0 0 6.43 0 -1.57
d2_ -7.67 12.04 -0.46 0 6 0 c5_ -3.48 -1.22 -4.19 0 7.42 0
d3_ 0 0 0 7.2 0 1.09 c6_ 0 0 0 -1.57 0 5.73
53
Crystal Name: catena-((μ2-Chloro)-chloro-(2,2'-bi-imidazole-N,N')-copper(ii))     Chemical Formula: (C6 H6 Cl2 Cu1 N4)n     H-M Space Group: P21


HD View  3D View  Crystal Details
KASRUS		 e1_ 0 0 0 0.04 0 0.06 c1_ 14.26 -1.68 9.01 0 3.34 0
e2_ -0.02 0.08 -0.12 0 0 0 c2_ -1.68 13.73 1.63 0 -0.85 0
e3_ 0 0 0 0 0 0 c3_ 9.01 1.63 69.95 0 19.84 0
d1_ 0 0 0 15.76 0 19.85 c4_ 0 0 0 3.67 0 -1.15
d2_ 0.58 6.4 -3.6 0 5.88 0 c5_ 3.34 -0.85 19.84 0 12.29 0
d3_ 0 0 0 0.34 0 -0.44 c6_ 0 0 0 -1.15 0 3.7
54
Crystal Name: catena-[(μ-2-amino-3-[(hydroxyphosphinato)oxy]propanoato)-aqua-manganese(ii)]     Chemical Formula: (C3 H8 Mn1 N1 O7 P1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
KEKHUG		 e1_ 0 0 0 -0.03 0 0.09 c1_ 19.21 13.34 21.91 0 16.2 0
e2_ 0.24 -0.37 0.76 0 0.09 0 c2_ 13.34 -15.48 15.49 0 9.95 0
e3_ 0 0 0 0.05 0 0.12 c3_ 21.91 15.49 54.73 0 40.53 0
d1_ -0.01 0.01 0 -13.62 0 14.49 c4_ 0 0 0 3.52 0 1.16
d2_ -18.85 19.03 -18.78 0 47.09 0 c5_ 16.2 9.95 40.53 0 20.6 0
d3_ 0 0 0 9.07 0 14.43 c6_ 0 0 0 1.16 0 7.48
55
Crystal Name: catena-[(μ3-formato)-tris(μ3-hydroxo)-di-copper]     Chemical Formula: (C1 H4 Cu2 O5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
KEVXEQ01		 e1_ 0 0 0 0 0 -0.01 c1_ -83.28 -96.69 -95.2 0 -4.35 0
e2_ -0.18 -0.57 -0.59 0 -0.13 0 c2_ -96.69 -90.63 -105.33 0 -3.18 0
e3_ 0 0 0 -0.05 0 0.12 c3_ -95.2 -105.33 -95 0 -4.92 0
d1_ 0 0 0 0.76 0 -4.37 c4_ 0 0 0 4.33 0 -0.21
d2_ 41.86 -9.05 -24.47 0 -24.14 0 c5_ -4.35 -3.18 -4.92 0 4.09 0
d3_ 0 0 0 -8.93 0 40.05 c6_ 0 0 0 -0.21 0 2.84
56
Crystal Name: catena-(tris(μ3-hydroxo)-(μ3-formato)-di-copper(ii))     Chemical Formula: (C1 H4 Cu2 O5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
KEVXEQ		 e1_ 0 0 0 -0.14 0 1.28 c1_ 67.88 29.02 23.49 0 4.04 0
e2_ -0.5 -1.29 -1.83 0 -0.4 0 c2_ 29.02 89.64 2.95 0 -0.2 0
e3_ 0 0 0 -0.11 0 0.1 c3_ 23.49 2.95 34.2 0 6.11 0
d1_ 0 0 0 -15.34 0 53.14 c4_ 0 0 0 9.46 0 0.18
d2_ 25.21 -20.39 -66.61 0 -13.19 0 c5_ 4.04 -0.2 6.11 0 7.79 0
d3_ 0 0 0 -11.36 0 4.16 c6_ 0 0 0 0.18 0 24.1
57
Crystal Name: catena-((μ4-L-Pyroglutamato)-lithium)     Chemical Formula: (C5 H6 Li1 N1 O3)n     H-M Space Group: P21


HD View  3D View  Crystal Details
KISWIS		 e1_ 0 0 0 0.1 0 -5.39 c1_ 29.84 13.49 20.35 0 -15.62 0
e2_ 0.03 0.18 0.06 0 0.11 0 c2_ 13.49 29.39 8.33 0 -2.76 0
e3_ 0 0 0 0.32 0 -0.2 c3_ 20.35 8.33 48.17 0 -10.77 0
d1_ 0 0 0 -9037.32 0 -11279.89 c4_ 0 0 0 9.69 0 -7.77
d2_ 4.72 4.89 1.13 0 12.51 0 c5_ -15.62 -2.76 -10.77 0 16.75 0
d3_ 0 0 0 142.42 0 135.95 c6_ 0 0 0 -7.77 0 6.7
58
Crystal Name: catena-[(μ3-chloro)-(μ2-chloro)-([1,2,3]triazolo[1,5-a]pyridine)-cadmium]     Chemical Formula: (C6 H5 Cd1 Cl2 N3)n     H-M Space Group: P21


HD View  3D View  Crystal Details
KIZQAN		 e1_ 0 0 0 0.01 0 -0.07 c1_ 34.64 14.44 16.23 0 -1.11 0
e2_ -0.25 -0.14 -0.2 0 -0.03 0 c2_ 14.44 39.58 10.36 0 -0.22 0
e3_ 0 0 0 -0.07 0 -0.03 c3_ 16.23 10.36 22.61 0 2.37 0
d1_ 0 0 0 -5.21 0 -21.43 c4_ 0 0 0 4.48 0 -1.69
d2_ -4.86 -0.49 -4.92 0 -3.79 0 c5_ -1.11 -0.22 2.37 0 5.52 0
d3_ 0 0 0 -22.32 0 -18.3 c6_ 0 0 0 -1.69 0 3.63
59
Crystal Name: catena-[bis(μ-chloro)-(μ-nicotinamide)-calcium]     Chemical Formula: (C6 H6 Ca1 Cl2 N2 O1)n     H-M Space Group: Pn


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KOPBIC		 e1_ 0 -0.1 -0.02 0 0.01 0 c1_ 17.95 15.06 16.48 0 1.97 0
e2_ 0 0 0 -0.01 0 -0.01 c2_ 15.06 35.17 16.17 0 4.78 0
e3_ -0.03 -0.05 -0.05 0 -0.05 0 c3_ 16.48 16.17 27.92 0 -2.84 0
d1_ 2.96 -4.68 0.53 0 2.6 0 c4_ 0 0 0 7.65 0 4.39
d2_ 0 0 0 -0.73 0 -1.11 c5_ 1.97 4.78 -2.84 0 9.56 0
d3_ 2.46 0.05 -3.81 0 -6.59 0 c6_ 0 0 0 4.39 0 6.17
60
Crystal Name: catena-[bis(μ-chloro)-(μ-4-cyanopyridine)-nickel(ii)]     Chemical Formula: (C6 H4 Cl2 N2 Ni1)n     H-M Space Group: P11m


HD View  3D View  Crystal Details
LATKID		 e1_ 0.14 -0.14 -0.29 0 0 0 c1_ 232.72 9.06 23.77 0 0 -8.01
e2_ -0.32 0.04 0.32 0 0 -0.11 c2_ 9.06 28.73 9.03 0 0 -6.75
e3_ 0 0 0 0.1 -0.16 0 c3_ 23.77 9.03 41.72 0 0 -8.01
d1_ 2.33 10.19 3.38 0 0 72.31 c4_ 0 0 0 -12.86 0.27 0
d2_ -1.48 11.36 18.81 0 0 66.17 c5_ 0 0 0 0.27 -0.12 0
d3_ 0 0 0 19.12 1299.91 0 c6_ -8.01 -6.75 -8.01 0 0 1.55
61
Crystal Name: catena-[{μ-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1H-tetrazol-1-amine]}-nitrato-di-silver]     Chemical Formula: (C3 H4 Ag1 N9 O4)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
LIKCUH		 e1_ 0.03 -0.01 -0.15 0 -0.02 0 c1_ 43.96 22.14 21.59 0 10.47 0
e2_ 0 0 0 0.06 0 -0.03 c2_ 22.14 29.04 17.1 0 3.53 0
e3_ 0.06 0.09 0.05 0 -0.01 0 c3_ 21.59 17.1 27.88 0 5.7 0
d1_ 5.2 2.05 -10.22 0 -2.08 0 c4_ 0 0 0 5.99 0 0.59
d2_ 0 0 0 10.15 0 -3.34 c5_ 10.47 3.53 5.7 0 11.92 0
d3_ 0.17 2.99 0.26 0 -2.13 0 c6_ 0 0 0 0.59 0 9.82
62
Crystal Name: catena-[(μ-2-fluoropyrazine)-bis(μ-iodo)-di-copper(i)]     Chemical Formula: (C4 H3 Cu2 F1 I2 N2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
LIPPEJ11		 e1_ 0 0 0 0.02 0 0.12 c1_ -26.1 -44.54 -44.06 0 0.17 0
e2_ -0.2 -0.28 -0.09 0 0.01 0 c2_ -44.54 -29.19 -33.23 0 1.18 0
e3_ 0 0 0 0.03 0 0.01 c3_ -44.06 -33.23 3.11 0 1.11 0
d1_ 0 0 0 6.72 0 20.85 c4_ 0 0 0 2.44 0 0.29
d2_ 4.66 -2.84 4.76 0 3.91 0 c5_ 0.17 1.18 1.11 0 2.73 0
d3_ 0 0 0 10.2 0 1.21 c6_ 0 0 0 0.29 0 5.8
63
Crystal Name: catena-[(μ-5-(pyridin-3-ylmethyl)-tetrazolato)-copper]     Chemical Formula: (C7 H6 Cu1 N5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
LOSGOR01		 e1_ 0 0 0 0.05 0 -0.04 c1_ 17.3 -15.73 -0.86 0 9.55 0
e2_ 0.03 0.03 -0.05 0 0.04 0 c2_ -15.73 20.17 -20.78 0 3.52 0
e3_ 0 0 0 0 0 0 c3_ -0.86 -20.78 14.72 0 8.96 0
d1_ 0 0 0 0.25 0 -29.96 c4_ 0 0 0 11.82 0 -1.62
d2_ 3.3 2.76 -0.88 0 2.14 0 c5_ 9.55 3.52 8.96 0 4.31 0
d3_ 0 0 0 -0.8 0 -4.24 c6_ 0 0 0 -1.62 0 1.24
64
Crystal Name: catena-[(μ-5-(pyridin-3-ylmethyl)-tetrazolato)-copper]     Chemical Formula: (C7 H6 Cu1 N5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
LOSGOR02		 e1_ 0 0 0 -0.05 0 0.04 c1_ 47.69 9.27 25.4 0 12.3 0
e2_ -0.04 -0.03 0.05 0 -0.04 0 c2_ 9.27 41.39 2.94 0 5.9 0
e3_ 0 0 0 0 0 0 c3_ 25.4 2.94 41.69 0 11.76 0
d1_ 0 0 0 -2.35 0 20.86 c4_ 0 0 0 11.22 0 -1.14
d2_ 37.03 27.54 57.21 0 -285.24 0 c5_ 12.3 5.9 11.76 0 4.67 0
d3_ 0 0 0 0.33 0 2.39 c6_ 0 0 0 -1.14 0 1.66
65
Crystal Name: catena-[bis(μ-4-carboxybenzenethiolato)-di-gold(i)]     Chemical Formula: (C14 H10 Au2 O4 S2)n     H-M Space Group: P1


HD View  3D View  Crystal Details
DEDLIK		 e1_ 0.16 -0.11 0.38 0.04 -0.03 -0.01 c1_ 21.15 -1.89 -4.5 -9.43 0.03 -2.22
e2_ -0.01 0.25 -0.19 -0.05 -0.04 0.02 c2_ -1.89 -18.27 -7.06 -18.03 5.57 -2.01
e3_ -0.21 -0.17 0.04 0.27 0.13 -0.11 c3_ -4.5 -7.06 -3.77 -23.93 -2.35 -5.64
d1_ -0.52 20.89 -5.03 -15.93 -14.78 -15.44 c4_ -9.43 -18.03 -23.93 -15.01 0.52 -3.96
d2_ 4.92 -24.1 10.97 7 11.57 18.54 c5_ 0.03 5.57 -2.35 0.52 9.53 0.42
d3_ -12.35 13.26 -14.65 9.07 3.37 -43.83 c6_ -2.22 -2.01 -5.64 -3.96 0.42 3.66
66
Crystal Name: catena(Glycinato-trimethyl-tin(iv))     Chemical Formula: (C5 H13 N1 O2 Sn1)n     H-M Space Group: P41


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GLYMSN10		 e1_ 0 0 0 0.02 0.06 0 c1_ 2.69 17.89 6.98 0 0 -1.78
e2_ 0 0 0 0.06 -0.02 0 c2_ 17.89 2.69 6.98 0 0 1.78
e3_ -0.32 -0.32 -0.63 0 0 0 c3_ 6.98 6.98 23.06 0 0 -0
d1_ -0.01 0.01 0 415.41 1078.79 -0.09 c4_ 0 0 0 0.05 -0 0
d2_ 0.01 -0.01 0 1065.89 -420.71 0.1 c5_ 0 0 0 -0 0.05 0
d3_ -8.09 -8.1 -22.55 0 0 -0.01 c6_ -1.78 1.78 -0 0 0 -1.52
67
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]     Chemical Formula: (C2 Ag1 N3)n     H-M Space Group: P3121


HD View  3D View  Crystal Details
JEYDIA05		 e1_ 0.01 -0.01 0 -0.04 0 0 c1_ 21.13 6.92 0.4 -1.73 -0.22 -0.04
e2_ 0 0 -0.01 0 0.03 0 c2_ 6.92 21.5 1.12 2.35 -0.34 -0
e3_ 0 0 -0.06 0 -0.01 0.01 c3_ 0.4 1.12 43.45 0.83 -0.68 0.02
d1_ -2.06 2.36 0.19 -18.56 -0.72 -0.43 c4_ -1.73 2.35 0.83 2.5 0.01 -0.05
d2_ -0.35 0.44 0 -2.38 6.45 1.82 c5_ -0.22 -0.34 -0.68 0.01 5.06 -2.07
d3_ 0.11 -0.35 -1.34 2.15 -0.96 0.77 c6_ -0.04 -0 0.02 -0.05 -2.07 7.25
68
Crystal Name: catena-((μ3-5-(3-Pyridylmethyl)tetrazolato)-copper)     Chemical Formula: (C7 H6 Cu1 N5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
LOSGOR		 e1_ 0 0 0 -0.05 0 0.04 c1_ -21.54 -60.44 -78.85 0 10.3 0
e2_ -0.05 -0.05 0.04 0 -0.04 0 c2_ -60.44 -33.9 -107.2 0 4.73 0
e3_ 0 0 0 0 0 0 c3_ -78.85 -107.2 -107.36 0 10.22 0
d1_ 0 0 0 -2.04 0 20.02 c4_ 0 0 0 10.61 0 -1.5
d2_ -0.91 -1.54 1.13 0 -7.2 0 c5_ 10.3 4.73 10.22 0 4.27 0
d3_ 0 0 0 0.64 0 3.23 c6_ 0 0 0 -1.5 0 1.65
69
Crystal Name: catena-((μ4-4-Pyridylthiolato)-(μ3-chloro)-di-copper(i))     Chemical Formula: (C5 H4 Cl1 Cu2 N1 S1)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
OFIYUY		 e1_ -0.56 0.26 0.11 0 0.05 0 c1_ 11.31 -25.12 -5.07 0 -7.67 0
e2_ 0 0 0 -0.07 0 0.04 c2_ -25.12 53.92 -6.29 0 -10.6 0
e3_ 0.04 -0.16 -0.02 0 -0.02 0 c3_ -5.07 -6.29 18.07 0 -8.97 0
d1_ -9.47 7.18 17.7 0 23.76 0 c4_ 0 0 0 12.28 0 -4.99
d2_ 0 0 0 1.2 0 16.62 c5_ -7.67 -10.6 -8.97 0 8.86 0
d3_ 4.47 -0.43 0.71 0 1.91 0 c6_ 0 0 0 -4.99 0 2.78
70
Crystal Name: catena-[(μ2-1H-Tetrazol-1-ylacetato)-aqua-chloro-zinc(ii)]     Chemical Formula: (C3 H5 Cl1 N4 O3 Zn1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
QIXWAX		 e1_ 0 0 0 -0.05 0 0.08 c1_ 30.74 16.55 20.15 0 -0.18 0
e2_ 0.04 0.02 -0.12 0 0 0 c2_ 16.55 27.77 21.1 0 -4.08 0
e3_ 0 0 0 0.06 0 -0.01 c3_ 20.15 21.1 36.06 0 -1.45 0
d1_ 0 0 0 -2.77 0 10.13 c4_ 0 0 0 15.55 0 -0.29
d2_ 4.15 4.5 -8.21 0 1.27 0 c5_ -0.18 -4.08 -1.45 0 9.52 0
d3_ 0 0 0 4.08 0 -0.57 c6_ 0 0 0 -0.29 0 7.47
71
Crystal Name: catena-((μ3-1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate-O,O',O'')-aqua-lithium)     Chemical Formula: (C5 H5 Li1 N2 O5)n     H-M Space Group: P1


HD View  3D View  Crystal Details
SIMZOD02		 e1_ -0.17 -0.12 0.04 0.09 0.11 -0.13 c1_ 52.43 32.94 21.2 -1.96 -4.17 26.57
e2_ -0.15 -0.1 0.1 0.13 0.09 -0.13 c2_ 32.94 35.1 20.34 6.33 3.26 21.59
e3_ 0.23 0.25 0.3 0.17 0.09 0.17 c3_ 21.2 20.34 61.75 15.1 -9.07 5.81
d1_ 0.27 -6.61 5.1 -2 11.51 -1.28 c4_ -1.96 6.33 15.1 16.18 8.19 3.45
d2_ 3.06 -5.33 1.7 7.68 4.78 -5.06 c5_ -4.17 3.26 -9.07 8.19 16.97 1.43
d3_ 1.85 0.2 4.21 2.54 6.69 2.73 c6_ 26.57 21.59 5.81 3.45 1.43 27.74
72
Crystal Name: catena-((μ2-o-Phthalato)-bis(imidazole)-zinc(ii))     Chemical Formula: (C14 H12 N4 O4 Zn1)n     H-M Space Group: Pn


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LUKHEE		 e1_ 4.59 -0.77 -0.4 0 0.5 0 c1_ 18.76 12.01 26.53 0 13.38 0
e2_ 0 0 0 1.51 0 -0.02 c2_ 12.01 9.18 4.28 0 4.44 0
e3_ 1.4 -0.06 -0.29 0 0.09 0 c3_ 26.53 4.28 86.25 0 38.21 0
d1_ -2415.71 2881.57 728.55 0 -301.01 0 c4_ 0 0 0 11.29 0 3.08
d2_ 0 0 0 -63.75 0 725.15 c5_ 13.38 4.44 38.21 0 25.95 0
d3_ -659.26 805.13 196.76 0 -84.28 0 c6_ 0 0 0 3.08 0 0.25
73
Crystal Name: catena((μ2-S-Malato)-diaqua-zinc(ii) monohydrate)     Chemical Formula: (C4 H8 O7 Zn1)n,n(H2 O1)     H-M Space Group: P1121


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MALAZN01		 e1_ 0 0 0 -0.17 -0.15 0 c1_ -233.07 -48.7 55.97 0 0 9.02
e2_ 0 0 0 -0.27 -0.15 0 c2_ -48.7 12.43 26.17 0 0 4.69
e3_ 0.36 -0.03 -0.13 0 0 -0.04 c3_ 55.97 26.17 5.55 0 0 -0.78
d1_ 0 0 0 -4.37 40.52 -0.01 c4_ 0 0 0 2.64 -3.81 0
d2_ 0 0 0 -20.25 57.66 0 c5_ 0 0 0 -3.81 -3.99 0
d3_ -0.22 -5.18 2.05 0 0 -6.47 c6_ 9.02 4.69 -0.78 0 0 1.45
74
Crystal Name: catena((μ2-S-Malato)-diqua-zinc(ii) monohydrate)     Chemical Formula: (C4 H8 O7 Zn1)n,n(H2 O1)     H-M Space Group: P21


HD View  3D View  Crystal Details
MALAZN		 e1_ 0 0 0 -0.07 0 -0.38 c1_ -28.19 -12.89 15.16 0 -9.74 0
e2_ 0.93 -2.47 1.48 0 0.68 0 c2_ -12.89 12.47 15.19 0 -10.09 0
e3_ 0 0 0 -0.01 0 0.34 c3_ 15.16 15.19 19.78 0 -0.59 0
d1_ 0 0 0 -23.98 0.01 -28.92 c4_ 0 0 0 2.67 0 0.09
d2_ 170.65 -238.26 124.82 0 -79.57 0 c5_ -9.74 -10.09 -0.59 0 -0.21 0
d3_ 0 0 0 -3.91 0.01 26.17 c6_ 0 0 0 0.09 0 12.96
75
Crystal Name: catena-((μ2-5-Amino-1,3,4-thiadiazole-2-sulfonamidato)-(5-amino-1,3,4-thiadiazole-2-sulfonamidato)-ammine-zinc(ii) monohydrate)     Chemical Formula: (C4 H9 N9 O4 S4 Zn1)n,n(H2 O1)     H-M Space Group: P1


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MEHRIA		 e1_ -0.16 -0.17 0.01 0 -0.01 0.13 c1_ 24.87 8.71 11.69 -2.32 2.76 -6.09
e2_ 0.06 0.06 0.04 0.02 0.02 0 c2_ 8.71 14.15 7.98 -0.35 1.4 -1.17
e3_ -0.11 -0.12 -0.08 -0.02 -0.05 0.12 c3_ 11.69 7.98 16.81 -0.74 1.57 -1.61
d1_ -0.21 -15.96 10.67 -12.86 -3.55 27.1 c4_ -2.32 -0.35 -0.74 3.37 -2.25 1.4
d2_ 1.63 2.76 -0.16 13.28 8.01 -0.5 c5_ 2.76 1.4 1.57 -2.25 5.75 -0.54
d3_ 6.44 -7.25 -1.85 -29.05 -18.34 33.89 c6_ -6.09 -1.17 -1.61 1.4 -0.54 5.36