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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
126
Crystal Name: catena-((μ4-Trihydrogen L-tartrato)-lithium)     Chemical Formula: (C4 H5 Li1 O6)n     H-M Space Group: P21


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UNIROZ		 e1_ 0 0 0 -0.02 0 -0.13 c1_ 41.51 21.43 25.24 0 -4.72 0
e2_ -0.07 -0.02 -0.04 0 0.02 0 c2_ 21.43 35.2 17.31 0 -5.19 0
e3_ 0 0 0 -0.03 0 0.12 c3_ 25.24 17.31 76.85 0 19.68 0
d1_ 0 0 0 -8.84 0 -20.07 c4_ 0 0 0 10.38 0 -3.59
d2_ -1.99 0.96 -0.29 0 0.95 0 c5_ -4.72 -5.19 19.68 0 26.2 0
d3_ 0 0 0 3.07 0 16.27 c6_ 0 0 0 -3.59 0 7.99
127
Crystal Name: catena-((μ3-1-Hydroxyethane-1,1-diphosphonato)-(μ2-aqua)-aqua-barium)     Chemical Formula: (C2 H10 Ba1 O9 P2)n     H-M Space Group: P21


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VAMBIV		 e1_ 0 0 0 0.05 0 0.01 c1_ 7.42 5.56 1.65 0 -2.72 0
e2_ 0.03 -0.13 0.21 0 0.08 0 c2_ 5.56 19.16 13.18 0 -1.52 0
e3_ 0 0 0 -0.07 0 0.04 c3_ 1.65 13.18 21.86 0 -1.23 0
d1_ 0 0 0 25.55 0 17.67 c4_ 0 0 0 3.97 0 -2.71
d2_ 40.16 -36.06 30.63 0 42.53 0 c5_ -2.72 -1.52 -1.23 0 4.15 0
d3_ 0 0 0 -18.89 0 -2.52 c6_ 0 0 0 -2.71 0 4.75
128
Crystal Name: catena-[(μ-tetrazol-1-oxide)-(μ-aqua)-sodium]     Chemical Formula: (C1 H3 N4 Na1 O2)n     H-M Space Group: P1


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VAYNAO		 e1_ 0.06 0.13 0.06 0.02 0 -0.03 c1_ 40.48 17.58 12.38 3.48 -2.16 -3.19
e2_ -0.03 -0.25 -0.28 -0.01 -0.02 0.04 c2_ 17.58 49.7 26.59 10.05 -2.31 -4.09
e3_ -0.02 -0.03 0.11 -0.34 0.1 0.08 c3_ 12.38 26.59 66.92 13.06 -7.75 -2.09
d1_ 0.38 2.37 0.16 -0.76 1.35 -3.26 c4_ 3.48 10.05 13.06 16.82 -5.32 -3.88
d2_ 2.12 -4.15 -4.26 3.8 -7.05 5.61 c5_ -2.16 -2.31 -7.75 -5.32 6.14 1.46
d3_ -0.88 1.49 6.33 -24.91 2.74 -0.37 c6_ -3.19 -4.09 -2.09 -3.88 1.46 8.27
129
Crystal Name: catena-((2-Aminoquinoline-N)-(μ2-iodo)-copper(i))     Chemical Formula: (C9 H8 Cu1 I1 N2)n     H-M Space Group: P21


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VEFTEF		 e1_ 0 0 0 0.07 0 -0.04 c1_ -66.26 -66.02 -80.83 0 -4.76 0
e2_ 0.01 -0.14 -0.03 0 0.01 0 c2_ -66.02 -41.34 -67.84 0 -2.16 0
e3_ 0 0 0 -0.27 0 0.31 c3_ -80.83 -67.84 -61.13 0 -4.62 0
d1_ 0 0 0 52.46 0 9.77 c4_ 0 0 0 1.62 0 -1.95
d2_ 5.36 -7.41 1.1 0 6.83 0 c5_ -4.76 -2.16 -4.62 0 3.52 0
d3_ 0 0 0 -173.6 0 -5.22 c6_ 0 0 0 -1.95 0 6.25
130
Crystal Name: catena-[(μ-2,1,3-benzothiadiazole)-bis(μ-iodo)-di-copper(i)]     Chemical Formula: (C6 H4 Cu2 I2 N2 S1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
VERVUN		 e1_ 0 0 0 -0.01 0 0.01 c1_ -59.07 -99.51 -80.74 0 -1.85 0
e2_ 0.01 0.01 0.01 0 0 0 c2_ -99.51 -88.38 -91.86 0 -0.4 0
e3_ 0 0 0 0 0 0 c3_ -80.74 -91.86 -70.12 0 -1.41 0
d1_ 0 0 0 -17.72 0 60.92 c4_ 0 0 0 5.3 0 1.36
d2_ 0.12 -0.03 -0.19 0 -0.15 0 c5_ -1.85 -0.4 -1.41 0 5.36 0
d3_ 0 0 0 4.74 0 -16.39 c6_ 0 0 0 1.36 0 0.54
131
Crystal Name: catena-((μ-acetato)-(μ-formato)-tetra-aqua-bis(nitrato)-di-calcium)     Chemical Formula: (C3 H12 Ca2 N2 O14)n     H-M Space Group: P1


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WEMTUG		 e1_ -0.12 -0.29 -0.7 0.63 -0.19 0.27 c1_ 3.61 5.94 5.44 0.21 2.28 0.14
e2_ 0.03 0.11 0.2 -0.16 0.06 -0.18 c2_ 5.94 10.45 8.12 -2.18 -1.34 1.24
e3_ -0.02 0.07 0 -0.04 -0.01 0 c3_ 5.44 8.12 17.4 -1.18 -3.83 0.53
d1_ -266.09 197.33 -36.52 -359.94 32.88 -979.47 c4_ 0.21 -2.18 -1.18 0.94 2.71 -1.35
d2_ 297.24 -229.57 20.82 89.45 43.75 664.58 c5_ 2.28 -1.34 -3.83 2.71 -0.92 -1.58
d3_ 88.73 -62.35 -2.21 -18.85 11.57 153.83 c6_ 0.14 1.24 0.53 -1.35 -1.58 0.36
132
Crystal Name: catena-[(μ-thiocyanato)-isoquinoline-di-copper]     Chemical Formula: (C10 H7 Cu1 N2 S1)n     H-M Space Group: P21


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WEZTOO		 e1_ 0 0 0 -0.08 0 -0.13 c1_ -226.16 -237.54 -262.45 0 4.7 0
e2_ 0.01 0.04 -0.05 0 -0.03 0 c2_ -237.54 -224.39 -252.09 0 6.34 0
e3_ 0 0 0 0.03 0 0.02 c3_ -262.45 -252.09 -235.88 0 5.61 0
d1_ 0 0 0 -34.09 0 -20.16 c4_ 0 0 0 3.17 0 -1.51
d2_ -1.93 4.19 -2.42 0 -13.25 0 c5_ 4.7 6.34 5.61 0 2.79 0
d3_ 0 0 0 9.93 0 3.66 c6_ 0 0 0 -1.51 0 8.81
133
Crystal Name: catena-((μ2-L-Histidinyl)-silver(i))     Chemical Formula: (C6 H8 Ag1 N3 O2)n     H-M Space Group: P21


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WIJDUO		 e1_ 0 0 0 0.01 0 -0.07 c1_ 44.29 13.08 31.09 0 -21.23 0
e2_ -0.1 -0.02 -0.06 0 -0.04 0 c2_ 13.08 21.89 11.27 0 -3.32 0
e3_ 0 0 0 -0.04 0 -0.01 c3_ 31.09 11.27 85.91 0 -16.34 0
d1_ 0 0 0 -2.66 0 -35.23 c4_ 0 0 0 2.82 0 -0.48
d2_ -5.45 1.7 0.04 0 -5.34 0 c5_ -21.23 -3.32 -16.34 0 27.39 0
d3_ 0 0 0 -15.96 0 -9.38 c6_ 0 0 0 -0.48 0 2.09
134
Crystal Name: catena-((μ3-1H-imidazole-4,5-dicarboxylato)-aqua-magnesium)     Chemical Formula: (C5 H4 Mg1 N2 O5)n     H-M Space Group: P21


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WOGKUZ		 e1_ 0 0 0 0.06 0 -0.1 c1_ 104.13 32.42 26.26 0 -7.98 0
e2_ -0.02 -0.08 0.03 0 -0.04 0 c2_ 32.42 45.46 33.27 0 -5.8 0
e3_ 0 0 0 -0.02 0 -0.02 c3_ 26.26 33.27 44.05 0 -4.88 0
d1_ 0 0 0 3.42 0 -5.03 c4_ 0 0 0 17.89 0 -0.38
d2_ 0.17 -5.5 4.6 0 -2.24 0 c5_ -7.98 -5.8 -4.88 0 19.35 0
d3_ 0 0 0 -1.15 0 -1.21 c6_ 0 0 0 -0.38 0 19.11
135
Crystal Name: catena-((μ2-Valinium)-trifluoro-antimony(iii))     Chemical Formula: (C5 H11 F3 N1 O2 Sb1)n     H-M Space Group: P21


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XAVBOM		 e1_ 0 0 0 -0.01 0 0.01 c1_ 41.79 11.11 10.67 0 -2.89 0
e2_ -0.41 -0.28 -0.08 0 -0.11 0 c2_ 11.11 25.89 7.78 0 -1.74 0
e3_ 0 0 0 0.01 0 -0.02 c3_ 10.67 7.78 11.51 0 -0.78 0
d1_ 0 0 0 -1.81 0 0.51 c4_ 0 0 0 4.86 0 -0.06
d2_ -10.22 -9.7 7.97 0 -15.22 0 c5_ -2.89 -1.74 -0.78 0 9.96 0
d3_ 0 0 0 1.48 0 -1.87 c6_ 0 0 0 -0.06 0 11.16
136
Crystal Name: catena-((μ2-3,7-Dihydro-1H-purine-2,6-dione-N,O)-diaqua-lithium(i))     Chemical Formula: (C5 H7 Li1 N4 O4)n     H-M Space Group: P1


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XEGDOC		 e1_ 0.08 -0.21 0.07 0.03 -0.18 0.01 c1_ 62.05 29.05 35.89 -4.61 -28.76 6.12
e2_ 0.08 0.08 0.06 -0.05 -0.02 0.02 c2_ 29.05 100.88 15.54 -1.91 -4.08 3.09
e3_ -0.21 -0.03 -0.04 0.02 0.1 0.02 c3_ 35.89 15.54 29.89 -1.68 -16.32 1.08
d1_ -4.48 -1.89 4.24 9.87 -8.99 7.45 c4_ -4.61 -1.91 -1.68 9.52 1.59 -9.6
d2_ 0.93 0.37 0.97 -8.99 1.17 -4.7 c5_ -28.76 -4.08 -16.32 1.59 27.5 -2.04
d3_ -10.78 0.95 10.62 9.09 -1.01 10.14 c6_ 6.12 3.09 1.08 -9.6 -2.04 15.74
137
Crystal Name: catena-[(μ-isothiocyanato)-(pyridin-2-amine)-silver]     Chemical Formula: (C6 H6 Ag1 N3 S1)n     H-M Space Group: P21


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XEZZOV		 e1_ 0 0 0 0.02 0 -0.01 c1_ 35.05 12.87 13.08 0 2.06 0
e2_ 0.12 0.05 0.07 0 0.08 0 c2_ 12.87 22.57 11.21 0 0.51 0
e3_ 0 0 0 0.02 0 0.03 c3_ 13.08 11.21 21.92 0 3.99 0
d1_ 0 0 0 3.09 0 -0.4 c4_ 0 0 0 4.88 0 -1.45
d2_ 2.57 2.18 -3.64 0 22.23 0 c5_ 2.06 0.51 3.99 0 3.92 0
d3_ 0 0 0 5.7 0 6.75 c6_ 0 0 0 -1.45 0 5.34
138
Crystal Name: catena-((μ2-1-(Carboxylatomethyl)-3-methylimidazolium-O,O')-dichlorido-zinc(ii))     Chemical Formula: (C6 H8 Cl2 N2 O2 Zn1)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
XILPUE		 e1_ -0.09 0.04 0.07 0 -0.09 0 c1_ 33.13 9.27 17.71 0 -4.22 0
e2_ 0 0 0 -0.08 0 0.09 c2_ 9.27 20.93 8.72 0 0.56 0
e3_ -0.02 -0.12 -0.22 0 0.01 0 c3_ 17.71 8.72 25.82 0 -5.51 0
d1_ -7.08 3.45 4.84 0 -7.34 0 c4_ 0 0 0 1.66 0 -0.81
d2_ 0 0 0 -42.31 0 10.47 c5_ -4.22 0.56 -5.51 0 12.38 0
d3_ 6.39 -3.45 -12.04 0 -2.17 0 c6_ 0 0 0 -0.81 0 5.65
139
Crystal Name: catena-(Ammonium (μ3-L-(+)-dihydrogen tartratoborato)-diaqua-strontium dihydrate)     Chemical Formula: (C4 H8 B1 O10 Sr1 1-)n,n(H4 N1 1+),2n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
XOZYAN		 e1_ 0.15 -0.06 0.05 -0.05 0.05 0.22 c1_ 50.58 9.18 5.52 2.46 -0.46 -6.17
e2_ 0.05 0.48 -0.01 0.04 0.05 -0.1 c2_ 9.18 9.64 8.9 1.9 -2.74 11.05
e3_ -0.07 0.02 0.15 0.09 -0.05 0.13 c3_ 5.52 8.9 11.49 3.01 1.17 -4.1
d1_ 1.8 13.71 -7.47 -15.15 27.89 -3.33 c4_ 2.46 1.9 3.01 2.79 -0.74 -0.9
d2_ 4.87 -14.36 19.78 3.89 -19.52 30.77 c5_ -0.46 -2.74 1.17 -0.74 3.33 2.03
d3_ -5.15 11.19 -4.7 36.33 6.74 -4.24 c6_ -6.17 11.05 -4.1 -0.9 2.03 6.9
140
Crystal Name: catena-[(μ-L-prolinato)-aqua-chloro-copper(ii)]     Chemical Formula: (C5 H10 Cl1 Cu1 N1 O3)n     H-M Space Group: P21


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YAHPAY01		 e1_ 0 0 0 -0.87 0 1.6 c1_ 37.38 8.78 16.44 0 7.07 0
e2_ 0.32 0.63 0.36 0 0.08 0 c2_ 8.78 37.75 16.24 0 -2.79 0
e3_ 0 0 0 0.03 0 1.37 c3_ 16.44 16.24 30.83 0 4.03 0
d1_ 0 0 0 69.5 0 96.86 c4_ 0 0 0 -51.8 0 28.17
d2_ 2.78 16.7 0.23 0 8.86 0 c5_ 7.07 -2.79 4.03 0 11.56 0
d3_ 0 0 0 64.41 -0.01 119.61 c6_ 0 0 0 28.17 0 -3.71
141
Crystal Name: catena-(Aqua-chloro-L-prolinato-copper(ii))     Chemical Formula: (C5 H10 Cl1 Cu1 N1 O3)n     H-M Space Group: P21


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YAHPAY		 e1_ 0 0 0 0.01 0 -0.09 c1_ -105.81 -113.82 -124.08 0 -11.71 0
e2_ -0.08 -0.17 0.13 0 0.03 0 c2_ -113.82 -108.15 -139.4 0 -10.11 0
e3_ 0 0 0 0.01 0 0.02 c3_ -124.08 -139.4 -113.62 0 -7.91 0
d1_ 0 0 0 3 0 -9.72 c4_ 0 0 0 3.55 0 0.15
d2_ -2.1 -3.84 5.78 0 1.78 0 c5_ -11.71 -10.11 -7.91 0 5.58 0
d3_ 0 0 0 2.6 0 1.82 c6_ 0 0 0 0.15 0 9.42
142
Crystal Name: catena-(Aqua-(μ3-hydrogen (+)-tartrato)-silver(i))     Chemical Formula: (C4 H7 Ag1 O7)n     H-M Space Group: P21


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YELNUY		 e1_ 0 0 0 -0.12 0 -0.2 c1_ 33.85 17.25 27.31 0 -4.88 0
e2_ -0.29 0.19 -0.2 0 0.01 0 c2_ 17.25 19.72 15.41 0 -0.86 0
e3_ 0 0 0 -0.25 0 0.01 c3_ 27.31 15.41 70.62 0 -16.53 0
d1_ 0 0 0 120.84 0 -588.27 c4_ 0 0 0 5.59 0 1.35
d2_ -24.26 32.54 -2.43 0 -7.72 0 c5_ -4.88 -0.86 -16.53 0 15.11 0
d3_ 0 0 0 -106.41 0 256.33 c6_ 0 0 0 1.35 0 0.61
143
Crystal Name: catena((μ3-L-(+)-tartrato)-aqua-dioxo-uranium)     Chemical Formula: (C4 H6 O9 U1)n     H-M Space Group: P21


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YEVDEJ		 e1_ 0 0 0 0.12 0 -0.05 c1_ 18.06 19.83 19.27 0 -1.46 0
e2_ -0.65 -0.41 0.71 0 -0.07 0 c2_ 19.83 27.15 44.57 0 0.83 0
e3_ 0 0 0 0 0 0.3 c3_ 19.27 44.57 75.53 0 -11.52 0
d1_ 0 0 0 6.4 0 -4.72 c4_ 0 0 0 18.96 0 -0.52
d2_ -83.32 34.99 6.92 0 -19.93 0 c5_ -1.46 0.83 -11.52 0 7.17 0
d3_ 0 0 0 0.94 0 30.95 c6_ 0 0 0 -0.52 0 9.71
144
Crystal Name: catena-((μ2-Fluoro)-n-butyl-fluoro-(2-(dimethylaminomethyl)phenyl)-tin(iv))     Chemical Formula: (C13 H21 F2 N1 Sn1)n     H-M Space Group: P1


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YITMAQ01		 e1_ 0.09 -0.04 0.05 0.02 -0.01 -0.02 c1_ 14.67 1.41 4 2.04 -2 0.88
e2_ 0.02 -0.21 0.02 0.03 -0.01 0.01 c2_ 1.41 15.98 5.75 1.76 -0.25 1.95
e3_ 0.01 -0.01 0.08 -0.06 0.03 0.02 c3_ 4 5.75 12.03 2.43 -2.61 -1.19
d1_ 1.62 10.01 -28.59 21.7 -84.83 -48.61 c4_ 2.04 1.76 2.43 4.49 0.6 -0.46
d2_ -30.5 222.19 -484.38 262.85 -1158.08 -858.75 c5_ -2 -0.25 -2.61 0.6 0.57 0.9
d3_ -76.34 516.68 -1076.42 562.07 -2599.54 -1841.07 c6_ 0.88 1.95 -1.19 -0.46 0.9 -0.22
145
Crystal Name: catena-[(μ-L-prolinato)-aqua-chloro-copper(ii)]     Chemical Formula: (C5 H10 Cl1 Cu1 N1 O3)n     H-M Space Group: P21


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ZAFSAE		 e1_ 0 0 0 -0.46 0 -0.11 c1_ 37.58 8.06 15.45 0 6.12 0
e2_ 0.67 0.92 0.71 0 -0.05 0 c2_ 8.06 37.01 15 0 -3.84 0
e3_ 0 0 0 -0.2 0 0.35 c3_ 15.45 15 29.5 0 3.16 0
d1_ 0 0 0 -0.93 0 -26.85 c4_ 0 0 0 -39.29 0 18.57
d2_ 11.02 17.64 9.89 0 -6.59 0 c5_ 6.12 -3.84 3.16 0 11.88 0
d3_ 0 0 0 15.18 0 21.3 c6_ 0 0 0 18.57 0 3.33
146
Crystal Name: catena-((μ2-4,4'-Bipyrazolyl)-silver(i) tetrafluoroborate)     Chemical Formula: (C6 H6 Ag1 N4 1+)n,n(B1 F4 1-)     H-M Space Group: Pc


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ZEHNIL		 e1_ -0.11 0 -0.13 0 0.05 0 c1_ 47.52 13.94 29.16 0 -28.68 0
e2_ 0 0 0 -0.04 0 0.05 c2_ 13.94 25.68 11.76 0 -7.63 0
e3_ -0.05 0.11 -0.05 0 0.05 0 c3_ 29.16 11.76 24.06 0 -16.65 0
d1_ 2.38 3.18 -11.3 0 -2.04 0 c4_ 0 0 0 1.41 0 -0.47
d2_ 0 0 0 -21.12 0 26.35 c5_ -28.68 -7.63 -16.65 0 22.55 0
d3_ 3.22 6.9 -6.93 0 3.55 0 c6_ 0 0 0 -0.47 0 1.61
147
Crystal Name: catena-(Diaqua-bis(L-dihydro-orotato)-zinc(ii))     Chemical Formula: (C10 H14 N4 O10 Zn1)n     H-M Space Group: P1


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ZIWLAS		 e1_ -0.47 -0.14 -0.1 -0.31 -0.35 0.08 c1_ 43.55 27.94 23.45 -15.24 -12.01 19.39
e2_ 0.53 0.2 0.06 0.59 0.51 -0.04 c2_ 27.94 43.68 27.18 -19.81 -15.66 17.89
e3_ 0.86 0.32 0.04 1.1 0.87 0.02 c3_ 23.45 27.18 75.15 -26.03 -5.73 14.5
d1_ -24.37 -20.21 -0.1 -22.12 -49.83 11.39 c4_ -15.24 -19.81 -26.03 21.67 9.63 -11.35
d2_ 25.69 33.23 2.98 47.92 67.75 -2.35 c5_ -12.01 -15.66 -5.73 9.63 12.95 -8.63
d3_ 39.49 56.67 6.96 92.85 111.36 7.36 c6_ 19.39 17.89 14.5 -11.35 -8.63 20.65
148
Crystal Name: catena-((μ2-chloro)-(μ2-pyrazine)-copper(i))     Chemical Formula: (C4 H4 Cl1 Cu1 N2)n     H-M Space Group: Pc


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ZOLXED02		 e1_ 0.04 0.01 0.01 0 0 0 c1_ -145.21 -174.37 -192.36 0 5.69 0
e2_ 0 0 0 -0.01 0 0 c2_ -174.37 -162.98 -191.93 0 4.5 0
e3_ 0.01 0.02 0.01 0 0 0 c3_ -192.36 -191.93 -197.13 0 3.37 0
d1_ 0.94 -0.44 -0.55 0 -1.01 0 c4_ 0 0 0 5.94 0 -2.4
d2_ 0 0 0 -1.68 0 -1.12 c5_ 5.69 4.5 3.37 0 4.12 0
d3_ -0.16 0.29 -0.17 0 1.13 0 c6_ 0 0 0 -2.4 0 3.33
149
Crystal Name: catena-(bis(μ-chloro)-(μ-4-cyanopyridine)-iron(ii))     Chemical Formula: (C6 H4 Cl2 Fe1 N2)n     H-M Space Group: Pm


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ZUDZOQ		 e1_ 0.17 0.16 0.31 0 0.29 0 c1_ 57.93 8.58 83.14 0 53.4 0
e2_ 0 0 0 -0.04 0 -0.03 c2_ 8.58 79.11 6.26 0 2.03 0
e3_ 0.21 0.19 0.4 0 0.39 0 c3_ 83.14 6.26 118.66 0 91.87 0
d1_ -1.86 2.06 -0.09 0 5.01 0 c4_ 0 0 0 1.25 0 0.01
d2_ 0 0 0 -29.38 0 -7.23 c5_ 53.4 2.03 91.87 0 78.73 0
d3_ -2.68 2.56 -0.7 0 7.47 0 c6_ 0 0 0 0.01 0 3.54
150
Crystal Name: catena-(bis(μ-chloro)-bis(4-cyanopyridine)-cobalt(ii))     Chemical Formula: (C6 H4 Cl2 Co1 N2)n     H-M Space Group: Pm


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ZUFCAH		 e1_ -0.17 0.05 0.02 0 -0.05 0 c1_ 59.09 9.45 83.5 0 52.35 0
e2_ 0 0 0 -0.06 0 -0.07 c2_ 9.45 45.87 12.38 0 0.82 0
e3_ 0.03 -0.03 -0.13 0 0.02 0 c3_ 83.5 12.38 121.55 0 85.25 0
d1_ 234.89 13.19 -230.12 0 96.34 0 c4_ 0 0 0 -0.75 0 3.17
d2_ 0 0 0 -12.27 0 -23.36 c5_ 52.35 0.82 85.25 0 75.35 0
d3_ -194.8 -9.5 186.42 0 -75.14 0 c6_ 0 0 0 3.17 0 1.25