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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
101
Crystal Name: catena-(Ammonium (μ3-tartratoborate)-diaqua-strontium tetrahydrate)     Chemical Formula: (C4 H8 B1 O10 Sr1 1-)n,n(H4 N1 1+),4n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
QEMFOD01		 e1_ -0.45 -0.08 -0.17 -0.09 0.11 -0.17 c1_ 15.32 18.25 15.97 -2.02 0.88 -2.6
e2_ -0.03 -0.19 -0.07 -0.07 -0.19 -0.07 c2_ 18.25 34.6 21.2 -1.16 1.49 -4.99
e3_ 0.4 -0.13 0.23 -0.22 -0.35 0.14 c3_ 15.97 21.2 42.73 1.59 -0.02 -0.53
d1_ -104.39 5.03 31.52 -20.32 130.78 -152.85 c4_ -2.02 -1.16 1.59 -3.21 -3.46 -0.31
d2_ 24.5 -14.76 -4.62 30.92 -19.04 -7.79 c5_ 0.88 1.49 -0.02 -3.46 3.52 2.19
d3_ 135.16 -26.21 -33.85 90.46 -119.56 138.92 c6_ -2.6 -4.99 -0.53 -0.31 2.19 4.54
102
Crystal Name: catena-(Ammonium (μ3-tartratoborate)-diaqua-strontium tetrahydrate)     Chemical Formula: (C4 H8 B1 O10 Sr1 1-)n,n(H4 N1 1+),4n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
QEMFOD		 e1_ -0.02 -0.31 0.25 0.27 -0.25 -0.35 c1_ 19.23 14.85 14.27 -0.22 -0.76 -0.28
e2_ -0.07 -0.4 -0.08 0.23 -0.17 -0.28 c2_ 14.85 21.48 22 2.82 -1.97 -4.28
e3_ 0 -0.07 0.05 -0.13 -0.01 0.02 c3_ 14.27 22 33.44 -1.4 0.7 -0.04
d1_ -51.02 130.27 -63.61 -131.51 85.33 95.59 c4_ -0.22 2.82 -1.4 2.74 0.99 0.83
d2_ -33.53 98.44 -58.42 -99.2 73.45 72.11 c5_ -0.76 -1.97 0.7 0.99 3.83 -1.95
d3_ 3.64 -13.37 8.08 -22.79 -8.5 -7.74 c6_ -0.28 -4.28 -0.04 0.83 -1.95 4.9
103
Crystal Name: catena-[(μ-1-(furan-2-yl)-3-(methylsulfanyl)-3-sulfanylideneprop-1-en-1-olato)-thallium]     Chemical Formula: (C8 H7 O2 S2 Tl1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
QIPPIR		 e1_ 0 0 0 -0.02 0 0.03 c1_ 13.83 9.68 7.86 0 2.14 0
e2_ 0.03 0.06 -0.14 0 -0.02 0 c2_ 9.68 17.76 13.47 0 -0.02 0
e3_ 0 0 0 -0.06 0 -0.05 c3_ 7.86 13.47 21.89 0 5.13 0
d1_ 0 0 0 -0.33 0 8.49 c4_ 0 0 0 8.72 0 -1.75
d2_ -7.61 32.05 -32.64 0 39.23 0 c5_ 2.14 -0.02 5.13 0 4.22 0
d3_ 0 0 0 -10.3 0 -16.55 c6_ 0 0 0 -1.75 0 3.86
104
Crystal Name: catena-[(μ3-L-Malato)-triaqua-strontium monohydrate]     Chemical Formula: (C4 H10 O8 Sr1)n,n(H2 O1)     H-M Space Group: P21


HD View  3D View  Crystal Details
QOCHAS		 e1_ 0 0 0 0.01 0 -0.12 c1_ -6.44 -2.93 3.39 0 6.02 0
e2_ 0.41 0.02 0.09 0 -0.03 0 c2_ -2.93 4.7 10.15 0 7.89 0
e3_ 0 0 0 -0.55 0 0.3 c3_ 3.39 10.15 11.97 0 1.34 0
d1_ 0.01 -0.01 0 11.03 0.01 25.4 c4_ 0 0 0 -12.09 0 5.7
d2_ -506.71 337.78 -107.22 0 -249.2 0 c5_ 6.02 7.89 1.34 0 -2.01 0
d3_ 0 0 0 41.46 0 -8.31 c6_ 0 0 0 5.7 0 -7.32
105
Crystal Name: catena-((μ2-2-Cyanopyrimidine)-(μ2-nitrato-O,O',O'')-silver(i))     Chemical Formula: (C5 H3 Ag1 N4 O3)n     H-M Space Group: Pm


HD View  3D View  Crystal Details
QOFBUJ		 e1_ -0.3 0.12 0 0 0.23 0 c1_ 37 19.41 19.35 0 -10.28 0
e2_ 0 0 0 -0.1 0 0.07 c2_ 19.41 50.86 17.25 0 -3.26 0
e3_ 0.23 0.01 0.27 0 -0.02 0 c3_ 19.35 17.25 18.15 0 -4.48 0
d1_ -13.08 3.35 14.63 0 15.66 0 c4_ 0 0 0 2 0 -1.72
d2_ 0 0 0 -59.65 0 -11.73 c5_ -10.28 -3.26 -4.48 0 11.28 0
d3_ -1.26 -7.16 24.11 0 4.93 0 c6_ 0 0 0 -1.72 0 2.97
106
Crystal Name: catena-((μ2-Formato-O,O')-thallium(i))     Chemical Formula: (C1 H1 O2 Tl1)n     H-M Space Group: Pna21


HD View  3D View  Crystal Details
QQQBKV10		 e1_ 0 0 0 0 -0.04 0 c1_ 16.97 2.19 4.69 0 0 0
e2_ 0 0 0 -0.1 0 0 c2_ 2.19 13.18 10.83 0 0 0
e3_ 0.02 -0.08 -0.13 0 0 0 c3_ 4.69 10.83 -3.99 0 0 0
d1_ 0 0 0 0 -15.24 0 c4_ 0 0 0 4.67 0 0
d2_ 0 0 0 -21.01 0 0 c5_ 0 0 0 0 2.9 0
d3_ 1.15 -10.83 5.45 0 0 0 c6_ 0 0 0 0 0 2.72
107
Crystal Name: catena-((μ2-Cyanoguanidine)-bis(μ2-chloro)-mercury)     Chemical Formula: (C2 H4 Cl2 Hg1 N4)n     H-M Space Group: P1


HD View  3D View  Crystal Details
REXZUP		 e1_ 0.72 -0.34 0.02 -0.12 -0.23 0.44 c1_ 18.88 13.68 5.75 -2.28 -2.22 3.67
e2_ -0.01 0.33 -0.07 0 0.03 -0.05 c2_ 13.68 40.83 7.56 4.1 -2.73 1.17
e3_ 0 -0.17 0.06 0.05 -0.03 -0.05 c3_ 5.75 7.56 29.09 -0.21 -3.54 1.47
d1_ 73.55 -46.83 -11.68 100.5 -78.22 25.35 c4_ -2.28 4.1 -0.21 3.32 0.88 -0.96
d2_ -15.56 18.94 -2.08 -38.8 19.04 -1.62 c5_ -2.22 -2.73 -3.54 0.88 3.59 -1.93
d3_ 17.44 -16.89 0.48 51.76 -30.17 -13.24 c6_ 3.67 1.17 1.47 -0.96 -1.93 7.44
108
Crystal Name: catena((μ5-Hydrogen-galactarato)-aqua-potassium)     Chemical Formula: (C6 H10 K1 O9)n     H-M Space Group: P1


HD View  3D View  Crystal Details
RUQSAX		 e1_ 0.06 -0.3 0.05 0.02 0.28 -0.14 c1_ 4.33 -3.98 5.31 -0.03 5.06 -2.25
e2_ -0.35 -0.86 -0.1 0.08 0.33 -0.13 c2_ -3.98 -4.58 1.54 -4.21 6.69 -4.95
e3_ 0.24 0.22 0.07 0 -0.1 0.04 c3_ 5.31 1.54 13.97 -2.88 1.64 -2.1
d1_ 50.96 7.48 -16.79 -2.24 -8.83 -2.77 c4_ -0.03 -4.21 -2.88 -1.73 -0.13 1.01
d2_ 12.81 -3.43 10.03 5.72 -51.45 94.84 c5_ 5.06 6.69 1.64 -0.13 -0.44 2.61
d3_ 19.45 -9.14 -8.12 8.42 10.39 -46.72 c6_ -2.25 -4.95 -2.1 1.01 2.61 0.38
109
Crystal Name: catena-((μ2-Glutamato-O,O')-trimethyl-tin)     Chemical Formula: (C8 H17 N1 O4 Sn1)n     H-M Space Group: P31


HD View  3D View  Crystal Details
SANVEI		 e1_ 0.03 -0.02 0.01 -0.09 0.02 -0.01 c1_ -3.64 -1.89 -0.27 -0.19 0.33 0
e2_ 0 0.02 0.02 0.01 0.09 -0.03 c2_ -1.89 -3.64 -0.27 0.19 -0.33 0
e3_ 0 0 0.04 0 0 0 c3_ -0.27 -0.27 -2.54 0 0 0
d1_ -28.55 27.61 -4.86 74.99 -27.29 -7.02 c4_ -0.19 0.19 0 -1.43 0 -0.33
d2_ -7.98 4.28 -7.28 -20.09 -75.56 52.6 c5_ 0.33 -0.33 0 0 -1.43 -0.19
d3_ 1.14 1.14 -14.79 0 0 0 c6_ 0 0 0 -0.33 -0.19 -0.87
110
Crystal Name: catena((μ2-Chloro)-(μ2-η2,σ1-4-vinylpyridyl-N,C,C')-copper(i))     Chemical Formula: (C7 H7 Cl1 Cu1 N1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
SAWVAN		 e1_ 0 0 0 0.01 0 0 c1_ 82.13 8.46 14.5 0 -10.35 0
e2_ -0.11 0.02 -0.08 0 0.01 0 c2_ 8.46 15.31 10.77 0 -2.22 0
e3_ 0 0 0 0.02 0 -0.02 c3_ 14.5 10.77 28.09 0 -2.82 0
d1_ 0 0 0 1.19 0 0.17 c4_ 0 0 0 5.28 0 0.19
d2_ -1.3 5.18 -4.32 0 -1.05 0 c5_ -10.35 -2.22 -2.82 0 4.51 0
d3_ 0 0 0 4.79 0 -6.77 c6_ 0 0 0 0.19 0 3.31
111
Crystal Name: catena-((μ2-Bromo)-(μ2-η2,σ1-4-vinylpyridine-N)-copper(i))     Chemical Formula: (C7 H7 Br1 Cu1 N1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
SAWVER		 e1_ 0 0 0 -0.01 0 -0.02 c1_ 69.77 2.5 10.73 0 -7.98 0
e2_ 0.1 -0.02 0.07 0 -0.02 0 c2_ 2.5 10.51 6.22 0 -0.49 0
e3_ 0 0 0 -0.01 0 0.02 c3_ 10.73 6.22 22.16 0 -3.01 0
d1_ 0 0 0 -2.04 0 -4.82 c4_ 0 0 0 4.89 0 -0.09
d2_ 1.13 -4.46 3.91 0 0.8 0 c5_ -7.98 -0.49 -3.01 0 4.1 0
d3_ 0 0 0 -2.72 0 6.28 c6_ 0 0 0 -0.09 0 3.77
112
Crystal Name: catena((μ4-Hydrogen L-aspartato-O,O,O',O'')-lithium monohydrate)     Chemical Formula: (C4 H6 Li1 N1 O4)n,n(H2 O1)     H-M Space Group: P21


HD View  3D View  Crystal Details
SEBMOB		 e1_ 0 0 0 0.09 0 -0.18 c1_ 38.24 18.79 23.48 0 -3.76 0
e2_ -0.22 0 -0.13 0 0.11 0 c2_ 18.79 38.26 17.38 0 -4.42 0
e3_ 0 0 0 -0.12 0 0.06 c3_ 23.48 17.38 48.13 0 -6.71 0
d1_ 0 0 0 0.44 0 -10.43 c4_ 0 0 0 13.01 0 -8.01
d2_ -7.27 4.1 0 0 4.17 0 c5_ -3.76 -4.42 -6.71 0 23.63 0
d3_ 0 0 0 -9.22 0 -0.59 c6_ 0 0 0 -8.01 0 17.11
113
Crystal Name: catena-[(μ-4-(methoxycarbonyl)benzene-1-thiolato)-copper(i)]     Chemical Formula: (C8 H7 Cu1 O2 S1)n     H-M Space Group: Pn


HD View  3D View  Crystal Details
SEKLEC01		 e1_ -1.64 -2.52 -2.06 0 -0.17 0 c1_ -75.23 -108.26 -88.57 0 3.51 0
e2_ 0 0 0 0.12 0 0.13 c2_ -108.26 -80.91 -87.84 0 4.46 0
e3_ -0.1 -0.08 0.06 0 0.02 0 c3_ -88.57 -87.84 -69.5 0 0.24 0
d1_ 33.96 13.6 -31.13 0 -106.74 0 c4_ 0 0 0 5.66 0 1.12
d2_ 0 0 0 -54.57 0 379.17 c5_ 3.51 4.46 0.24 0 3.18 0
d3_ -5.79 -7.39 15.97 0 22.56 0 c6_ 0 0 0 1.12 0 0.5
114
Crystal Name: catena-[(μ-4-(methoxycarbonyl)benzene-1-thiolato)-copper(i)]     Chemical Formula: (C8 H7 Cu1 O2 S1)n     H-M Space Group: Pn


HD View  3D View  Crystal Details
SEKLEC02		 e1_ -0.53 -0.52 -0.67 0 -0.11 0 c1_ -59.05 -86.81 -71.36 0 4.79 0
e2_ 0 0 0 0.11 0 0.11 c2_ -86.81 -52.09 -64.94 0 5.84 0
e3_ -0.09 -0.05 0.06 0 0.02 0 c3_ -71.36 -64.94 -50.97 0 1.38 0
d1_ 13.28 18.76 -31.44 0 -74.27 0 c4_ 0 0 0 5.41 0 0.93
d2_ 0 0 0 -64.69 0 490.67 c5_ 4.79 5.84 1.38 0 3.23 0
d3_ -5.12 -6.2 14.32 0 19.19 0 c6_ 0 0 0 0.93 0 0.35
115
Crystal Name: catena-[(μ-4-(methoxycarbonyl)benzenethiolato)-copper(i)]     Chemical Formula: (C8 H7 Cu1 O2 S1)n     H-M Space Group: Pn


HD View  3D View  Crystal Details
SEKLEC		 e1_ -0.3 -0.28 -0.19 0 0.13 0 c1_ -192.66 -203 -222.03 0 1.55 0
e2_ 0 0 0 -0.23 0 -0.19 c2_ -203 -145.91 -199.31 0 2.57 0
e3_ 0.09 0.04 -0.08 0 -0.03 0 c3_ -222.03 -199.31 -218.99 0 -0.16 0
d1_ -5.21 -5.47 11.1 0 31.39 0 c4_ 0 0 0 8.17 0 1.22
d2_ 0 0 0 46.86 0 -501.7 c5_ 1.55 2.57 -0.16 0 4.85 0
d3_ 5.97 4.09 -9.4 0 -11.23 0 c6_ 0 0 0 1.22 0 0.48
116
Crystal Name: catena-(bis(μ2-2-Amino-6-ammoniohexanoato)-dichloro-copper(ii)-mercury(ii) bis(μ2-chloro)-tetrachloro-di-mercury(ii) dihydrate)     Chemical Formula: (C12 H28 Cl2 Cu1 Hg1 N4 O4 2+)n,n(Cl6 Hg2 2-),2n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
SEPCEW		 e1_ 0.12 0.25 0.21 -0.01 0.07 0.03 c1_ -163.88 -145.75 -161.8 7.04 15.59 4.93
e2_ -0.09 -0.05 0.15 -0.14 -0.06 0.02 c2_ -145.75 -128.05 -143.77 9.76 14.2 5.08
e3_ 0.06 0.17 0.21 -0.05 0.03 0.04 c3_ -161.8 -143.77 -157.7 5.77 16.9 4.81
d1_ 137.41 0.41 -117.41 42.1 250.21 -100.27 c4_ 7.04 9.76 5.77 -1.39 -0.94 0.14
d2_ 4257.86 -492.35 -3438.24 314.83 5024.84 -2214.77 c5_ 15.59 14.2 16.9 -0.94 -0.22 -0.03
d3_ 1673.24 -181.72 -1356.2 143.68 2031.07 -876.03 c6_ 4.93 5.08 4.81 0.14 -0.03 0.82
117
Crystal Name: catena-((μ4-Oxalato)-(μ2-oxalato)-tetra-aqua-di-cadmium dihydrate)     Chemical Formula: (C4 H8 Cd2 O12)n,2n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
SEYFAD01		 e1_ 0.02 -0.03 0.01 -0.01 0.02 0 c1_ 71.03 21.37 20.49 -5.68 0.11 -2.68
e2_ -0.02 0.01 0 0.01 -0.01 0.01 c2_ 21.37 38.78 23.71 -3.01 4.82 -2.49
e3_ 0.1 -0.06 0.03 -0.01 0.06 -0.02 c3_ 20.49 23.71 37.18 -2.4 4.7 -3.78
d1_ 0.54 -1.73 0.88 -0.44 2.15 1.18 c4_ -5.68 -3.01 -2.4 12.62 -2.5 2.63
d2_ -0.36 0.55 -0.05 0.28 -0.61 0.4 c5_ 0.11 4.82 4.7 -2.5 15.79 -6.16
d3_ 2.36 -4.47 1.87 0.51 5.11 1.8 c6_ -2.68 -2.49 -3.78 2.63 -6.16 9.64
118
Crystal Name: catena-[(μ-cyano)-(μ-1,1'-[1,2-phenylenebis(methylene)]bis(1H-benzotriazole))-copper(i)]     Chemical Formula: (C21 H16 Cu1 N7)n     H-M Space Group: P1


HD View  3D View  Crystal Details
SIMTIV		 e1_ 0.13 0.11 0.13 0 0.11 -0.11 c1_ -9.57 -57.87 -61.48 -6.96 -7.78 -1.07
e2_ -0.04 -0.18 -0.01 0.1 0.02 0 c2_ -57.87 -55.77 -73.85 -7.86 -9.69 0.22
e3_ 0.08 0.04 0.21 0 0.03 0.03 c3_ -61.48 -73.85 -60.49 -11.13 -5.32 0.53
d1_ 1.05 9.02 -14.6 -31.91 66.43 -53.01 c4_ -6.96 -7.86 -11.13 5.97 -0.68 -2.82
d2_ 0.65 -10.59 9.1 25.7 -14.29 15.84 c5_ -7.78 -9.69 -5.32 -0.68 3.72 2.64
d3_ -0.66 -7.4 6.4 4.59 -9.83 9.65 c6_ -1.07 0.22 0.53 -2.82 2.64 6.87
119
Crystal Name: catena-((μ3-Orotato-O,O',O'')-aqua-lithium)     Chemical Formula: (C5 H5 Li1 N2 O5)n     H-M Space Group: P1


HD View  3D View  Crystal Details
SIMZOD01		 e1_ 0.18 0.12 -0.04 -0.09 0.11 -0.13 c1_ 51.45 32.24 21.16 -2.26 4.47 -26.12
e2_ -0.14 -0.08 0.1 0.14 -0.1 0.13 c2_ 32.24 34.91 20.55 6.03 -2.69 -21.25
e3_ 0.24 0.25 0.3 0.17 -0.09 -0.18 c3_ 21.16 20.55 61.88 15.02 9.12 -6.48
d1_ 0.87 6.34 -5.97 4.44 12.77 -0.21 c4_ -2.26 6.03 15.02 15.58 -8.14 -3.44
d2_ 4.04 -3.93 -0.52 12.62 -1.41 6.88 c5_ 4.47 -2.69 9.12 -8.14 16.81 1.04
d3_ 2.93 0.44 2.75 5.95 -4.39 -1.79 c6_ -26.12 -21.25 -6.48 -3.44 1.04 27.49
120
Crystal Name: catena-((μ3-Orotato-O,O',O'')-aqua-lithium)     Chemical Formula: (C5 H5 Li1 N2 O5)n     H-M Space Group: P1


HD View  3D View  Crystal Details
SIMZOD		 e1_ 0.38 0.36 0.23 0.03 0.21 -0.38 c1_ 45.66 30.56 17.1 0.75 1.01 -24.98
e2_ -0.65 -0.55 0.55 0.21 -0.25 0.12 c2_ 30.56 28.64 21.99 9.69 0.56 -21.16
e3_ 0.05 0.34 0.24 0.21 -0.24 -0.05 c3_ 17.1 21.99 34.87 8.95 8.52 2.59
d1_ -32.08 27.56 19.05 -48.36 1.81 -28.44 c4_ 0.75 9.69 8.95 8.76 -3.23 -1.55
d2_ 48.7 115.06 -173.01 157.71 167.02 148.68 c5_ 1.01 0.56 8.52 -3.23 6.35 3.76
d3_ 35.28 -24.57 -32.89 100.73 45.58 14.94 c6_ -24.98 -21.16 2.59 -1.55 3.76 25.82
121
Crystal Name: catena-[(μ-5-(1H-1,2,4-triazol-3-yl)-tetrazolato)-(μ-aqua)-potassium]     Chemical Formula: (C3 H4 K1 N7 O1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
SUQJAS		 e1_ 0 0 0 0.05 0 0.02 c1_ 22.75 10.54 18.27 0 5.03 0
e2_ 0.02 0.06 0.25 0 0.09 0 c2_ 10.54 35.23 18.89 0 3.7 0
e3_ 0 0 0 0.07 0 0.08 c3_ 18.27 18.89 92.92 0 29.31 0
d1_ 0 0 0 4.07 0 1.16 c4_ 0 0 0 12.36 0 3.12
d2_ -1.54 0.89 1.95 0 2.73 0 c5_ 5.03 3.7 29.31 0 15.3 0
d3_ 0 0 0 3.43 0 10.15 c6_ 0 0 0 3.12 0 6.78
122
Crystal Name: catena((μ2-Malonohydroxamato)-thallium(i))     Chemical Formula: (C3 H5 N2 O4 Tl1)n     H-M Space Group: Pn


HD View  3D View  Crystal Details
TAKSAZ		 e1_ 0.16 0.05 0.24 0 0.03 0 c1_ 17.41 15.65 9.47 0 -1.04 0
e2_ 0 0 0 0.04 0 -0.11 c2_ 15.65 39.34 15.31 0 -2.47 0
e3_ 0.19 0.04 0.3 0 -0.07 0 c3_ 9.47 15.31 32.13 0 4.61 0
d1_ 10.05 -6.23 8.24 0 -6.25 0 c4_ 0 0 0 7.76 0 1.51
d2_ 0 0 0 7.93 0 -12.21 c5_ -1.04 -2.47 4.61 0 2.41 0
d3_ 4.71 -21.98 35.18 0 -117.38 0 c6_ 0 0 0 1.51 0 9.73
123
Crystal Name: catena-(bis(μ2-Malonato)-triaqua-cadmium(ii) monohydrate)     Chemical Formula: (C3 H8 Cd1 O7)n,n(H2 O1)     H-M Space Group: Pn


HD View  3D View  Crystal Details
TONMAK		 e1_ -0.65 -0.59 -0.5 0 0.11 0 c1_ 38.97 4.77 13.98 0 -2.51 0
e2_ 0 0 0 -0.82 0 0.47 c2_ 4.77 30.55 7.28 0 0.85 0
e3_ 0.38 0.31 0.32 0 -0.26 0 c3_ 13.98 7.28 40.08 0 1.32 0
d1_ -11.77 -16.41 -5.83 0 12.4 0 c4_ 0 0 0 9.97 0 5.29
d2_ 0 0 0 -143.48 0 115.72 c5_ -2.51 0.85 1.32 0 8.05 0
d3_ 4.52 9.07 5.82 0 -33.27 0 c6_ 0 0 0 5.29 0 10.66
124
Crystal Name: catena-((μ2-Pyrazine-2,3-dicarboxylato-N,O,O')-diaqua-dioxo-uranium)     Chemical Formula: (C6 H6 N2 O8 U1)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
UFEWOS		 e1_ 0.27 0.12 0.29 0 -0.19 0 c1_ 31.2 17.69 22.45 0 -11.3 0
e2_ 0 0 0 -0.1 0 0.02 c2_ 17.69 36.58 12.52 0 -1.7 0
e3_ -0.16 -0.17 -0.28 0 0.11 0 c3_ 22.45 12.52 59.82 0 -22.91 0
d1_ 7 -0.39 0.55 0 -4.38 0 c4_ 0 0 0 14.22 0 0.38
d2_ 0 0 0 -6.85 0 1.84 c5_ -11.3 -1.7 -22.91 0 22 0
d3_ -0.47 -3.23 -3.46 0 0.98 0 c6_ 0 0 0 0.38 0 13.62
125
Crystal Name: catena-((μ2-D-Histidinyl)-silver(i))     Chemical Formula: (C6 H8 Ag1 N3 O2)n     H-M Space Group: P21


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UMOTEW		 e1_ 0 0 0 -0.01 0 0.08 c1_ 46.2 13.96 33.86 0 -21.43 0
e2_ 0.11 0.02 0.05 0 0.04 0 c2_ 13.96 24.25 13.57 0 -3.55 0
e3_ 0 0 0 0.04 0 0.02 c3_ 33.86 13.57 89.87 0 -16.46 0
d1_ 0 0 0 0.86 0 32.6 c4_ 0 0 0 2.86 0 -0.31
d2_ 5.61 -1.47 -0.35 0 5.59 0 c5_ -21.43 -3.55 -16.46 0 26.81 0
d3_ 0 0 0 16.19 0 9.01 c6_ 0 0 0 -0.31 0 2.37