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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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.
ID Crystal Image COD/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
1
Crystal Name: catena-((μ2-L-Phenylalaninato-N,O)-silver(i))   Chemical Formula: (C9 H10 Ag1 N1 O2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.0200.01c1_76.3910.345.9303.180
e2_0.190.070.0300.030c2_10.3417.3811.6201.20
e3_0000.0200.02c3_5.9311.6213.7502.420
d1_0002.8301.96c4_0007.10-1.18
d2_1.796.01-5.1606.60c5_3.181.22.4204.760
d3_0004.0403.68c6_000-1.1805.74
2
Crystal Name: catena-((μ-L-phenylalaninato)-silver)   Chemical Formula: (C9 H10 Ag1 N1 O2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.020-0.01c1_79.2511.457.3303.840
e2_-0.19-0.07-0.030-0.030c2_11.4518.4913.2101.880
e3_000-0.030-0.02c3_7.3313.2116.0302.720
d1_000-2.530-1.93c4_0007.110-1.35
d2_-1.74-4.833.930-6.610c5_3.841.882.7204.470
d3_000-4.70-3.48c6_000-1.3506.15
3
Crystal Name: catena-bis(μ2-bis(2-Aminoethyl)amine-N,N',N'')-bis(μ2-thiocyanato-N,S)-di-isothiocyanato-di-cadmium(ii)   Chemical Formula: (C12 H26 Cd2 N10 S4)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.03-0.040.010.02-0.01-0.03c1_13.613.218.47-3.092.770.38
e2_-0.2-0.020.11-0.040.010.01c2_3.217.277.63-1.32-0.70.28
e3_0.150.06-0.050.06-0.090.05c3_8.477.639.29-3.21-1.48-0.42
d1_13.51-24.4214.5839.6-48.413.41c4_-3.09-1.32-3.211.99-0.01-0.02
d2_1.6227.27-47.23-75.98-54.124.54c5_2.77-0.7-1.48-0.010.890.61
d3_7.88-78.65101.83155.38-37.9236.23c6_0.380.28-0.42-0.020.613.78
4
Crystal Name: catena-((μ2-D-Glucarato)-diaqua-copper(ii) trihydrate)   Chemical Formula: (C6 H12 Cu1 O10)n,3n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.020.120.08-0.09-0.130.08c1_-5.15-11.4-18.549.39-2.16.47
e2_0.260.310.210.12-0.060.13c2_-11.415.11-18.2410.2-1.413.41
e3_-0.050.02-0.430.080.040c3_-18.54-18.2415.2716.62-0.451.58
d1_-7.075.124.86-4.53-29.3716.91c4_9.3910.216.6215.563.571.19
d2_-2.543.64-0.7111.9-25.1817.34c5_-2.1-1.41-0.453.574.81.24
d3_12.233.66-8.511.1917.1-11.99c6_6.473.411.581.191.248.54
5
Crystal Name: catena-((μ5-3,5-dicarboxybenzenesulfonato)-aqua-sodium)   Chemical Formula: (C8 H7 Na1 O8 S1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.36-0.06-0.130.12-0.10.01c1_32.7721.4219.361.264.69-14.39
e2_0.1-0.120.01-0.080.10.02c2_21.4229.814.030.82.13-3.38
e3_0.06-0.11-0.36-0.05-0.160.17c3_19.3614.0356.38-2.3510.81-4.87
d1_-42.1521.881.7140.9224.32-24.76c4_1.260.8-2.3510.22-11.75-1.09
d2_23.63-17.79-1.63-16.11-6.7514.88c5_4.692.1310.81-11.7520.6-0.37
d3_44.88-24.35-6.66-58.36-44.7933.37c6_-14.39-3.38-4.87-1.09-0.3718.55
6
Crystal Name: catena-[bis(μ-aqua)-bis(2-oxo-1,2-dihydropyridine-3-carboxylato)-copper(ii)]   Chemical Formula: (C12 H12 Cu1 N2 O8)n   H-M Space Group: P1


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3D View  Crystal Card
e1_00-0.01000c1_-19.61-20.09-37.540.99-8.15-4.42
e2_0-0.010.01000c2_-20.0994.63-2.627.641.82-3.78
e3_-0.010-0.02-0.0100c3_-37.54-2.6-15.928.37-5.21-0.85
d1_0.120.45-0.56-1.020.32.32c4_0.9927.648.3725.635.677.07
d2_-0.13-0.420.340.660.38-1.68c5_-8.151.82-5.215.675.781.28
d3_0.260.34-0.37-0.880.541.01c6_-4.42-3.78-0.857.071.283.92
7
Crystal Name: catena-((μ3-2,4,6-trifluorobenzoato)-aqua-lithium)   Chemical Formula: (C7 H4 F3 Li1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.030-0.03c1_20.0410.8710.120-1.20
e2_-0.1-0.29-0.070-0.010c2_10.8725.7990-2.740
e3_0000.020-0.06c3_10.12934.8906.710
d1_0003.070-3.54c4_0008.270-0.78
d2_-0.54-15.025.510-17.950c5_-1.2-2.746.7105.160
d3_0001.80-8.75c6_000-0.7806.86
8
Crystal Name: catena-((μ-2,2',2'',2'''-(propane-1,3-diyldinitrilo)tetra-acetato)-diaqua-gallium-potassium)   Chemical Formula: (C11 H18 Ga1 K1 N2 O10)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.09-0.05-0.020-0.05-0.08c1_31.5113.7610.07-1.070.2-0.62
e2_0.020.02-0.04-0.060.04-0.12c2_13.7629.9613.081.222.05-1.81
e3_-0.140.040.02-0.11-0.10.06c3_10.0713.0833.953.031.230.52
d1_-3.22-0.911.19-1.39-5.39-12.34c4_-1.071.223.038.030.78-0.83
d2_0.16-0.34-0.09-9.755.91-18.27c5_0.22.051.230.788.25-0.04
d3_-8.175.82.35-15.22-11.797.03c6_-0.62-1.810.52-0.83-0.047.21
9
Crystal Name: catena-[Potassium aqua-bis(μ2-formato)-diformato-yttrium(iii)]   Chemical Formula: (C4 H6 O9 Y1 1-)n,n(K1 1+)   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.080.06-0.010.040.04-0.02c1_30.6612.3113.38-0.281-2.89
e2_0.07-0.020.130.180.030.14c2_12.3142.165.99-3.24-3.91-9.83
e3_0.090.050.050.120.020.02c3_13.385.9922.76-5.28-0.33-1.15
d1_-67.0152.8597.49295.4180.3727.35c4_-0.28-3.24-5.284.01-2.720.34
d2_-176.64147.39279.06843.61493.76109.13c5_1-3.91-0.33-2.726.290.61
d3_-103.1287.02163.74504.04294.7255.89c6_-2.89-9.83-1.150.340.617.39
10
Crystal Name: catena[(μ2-Thiocyanato-N,S)-(4-methylpyrimidine-N)-copper(i)]   Chemical Formula: (C6 H6 Cu1 N3 S1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.160.01-0.210.060.25-0.06c1_-105.2-130.83-125.51-5.051.18-1.07
e2_0.010.110.120.09-0.01-0.05c2_-130.83-82.4-122.661.530.662.52
e3_0-0.030.14-0.02-0.070c3_-125.51-122.66-101.761.91-0.71-3.25
d1_2.81-0.7-1.1836.4187.1222.87c4_-5.051.531.916.04-1.41-0.66
d2_-0.451.41-1.5712.63-3.01-16.23c5_1.180.66-0.71-1.413.74-1.29
d3_-3.95-0.444.23-15.83-26.58-9.22c6_-1.072.52-3.25-0.66-1.293.53
11
Crystal Name: catena-[(μ4-4-Oxo-4H-pyran-2,6-dicarboxylato)-diaqua-cadmium(ii) monohydrate]   Chemical Formula: (C7 H6 Cd1 O8)n,n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.270.030.080.010.11-0.01c1_60.2732.0834.0417.52-22.05
e2_0.040.12-0.070.06-0.05-0.02c2_32.0836.8430.747.470.25-13.01
e3_0.370.19-0.060.11-0.09-0.19c3_34.0430.7477.0123.285.36-8.43
d1_10.86-4.2-4.258.116.357.18c4_17.4723.2818.84-4.740.31
d2_0.786.7-6.48.561.181.21c5_7.520.255.36-4.7415.23-1.53
d3_12.530.39-12.4719.91-1.57-0.93c6_-22.05-13.01-8.430.31-1.5320.93
12
Crystal Name: catena-bis(S-Methyl-L-cysteinato-N,O)-copper(ii)   Chemical Formula: (C8 H16 Cu1 N2 O4 S2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0001.810-2.38c1_-212.97-191.89-160.05052.610
e2_-0.1-0.04-0.370-0.190c2_-191.89-167.62-139.47042.070
e3_0000.390-0.37c3_-160.05-139.47-115.61035.980
d1_0-0.030.03-81.26-0.01-974.36c4_0007.190-2.46
d2_72.15176.1-356.540-152.250c5_52.6142.0735.980-9.450
d3_0-0.010.019.110-131.93c6_000-2.4602.65
13
Crystal Name: catena-[(μ2-Malato-O,O',O'':O''')-diaqua-cobalt(ii) monohydrate]   Chemical Formula: (C4 H8 Co1 O7)n,n(H2 O1)   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.080-0.05c1_19.271.447.490-0.850
e2_-0.08-0.24-0.140-0.040c2_1.4454.79.940-1.120
e3_000-0.110-0.14c3_7.499.9433.1900.20
d1_000-3.630-4.26c4_00018.7601.98
d2_-3.22-4.08-2.280-5.320c5_-0.85-1.120.208.030
d3_000-4.20-14.46c6_0001.9809.36
14
Crystal Name: catena((μ2-(-)-Malato)-diaqua-cobalt(ii) monohydrate)   Chemical Formula: (C4 H8 Co1 O7)n,n(H2 O1)   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.060-0.13c1_7.54-2.443.320-0.690
e2_0.020.170.220-0.030c2_-2.4439-6.8501.30
e3_0000.070-0.02c3_3.32-6.8533.140-10.330
d1_000-378.380665.76c4_0003.4402.04
d2_0.556.2616.59027.740c5_-0.691.3-10.3304.650
d3_000-127.670248.09c6_0002.0400.96
15
Crystal Name: catena-((Pyrazine)-thiocyanato-copper(i))   Chemical Formula: (C5 H4 Cu1 N3 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.0100.01c1_-127.81-141.12-126.9702.560
e2_0.010-0.01000c2_-141.12-145.78-141.1703.720
e3_000000c3_-126.97-141.17-97.890-2.260
d1_0004.5500.86c4_0000.9801.03
d2_1.85-1.07-0.740-0.340c5_2.563.72-2.2607.30
d3_0000.570-0.37c6_0001.03011.08
16
Crystal Name: catena-[Sodium aqua-bis(μ-formato)-bis(formato)-yttrium(iii) monohydrate]   Chemical Formula: (C4 H6 O9 Y1 1-)n,n(Na1 1+),n(H2 O1)   H-M Space Group: P21


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3D View  Crystal Card
e1_0004.910-0.69c1_-21.0431.13-34.110-6.830
e2_-0.06-0.24-0.2700.170c2_31.1312.124.58013.980
e3_000-2.3100.23c3_-34.1124.58-42.170-10.290
d1_00045.580356c4_000-61.79021.71
d2_115.89-44.34-96.970-66.530c5_-6.8313.98-10.290-8.80
d3_000-33.210-201.05c6_00021.710-4.72
17
Crystal Name: catena-(bis(μ2-Cyano-C,N)-bis(6-methylquinoline)-di-copper)   Chemical Formula: (C22 H18 Cu2 N4)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.03-0.03-0.030.0100c1_-44.18-65.76-67.373.31-1.982.49
e2_0.010.020.02-0.010-0.01c2_-65.76-75.53-81.523.9-3.472.69
e3_0.020.020.020.01-0.01-0.01c3_-67.37-81.52-66.83-0.27-7.021.67
d1_-0.79-0.391.583.542.123.99c4_3.313.9-0.276.130.3-2.78
d2_0.71.7-2.92-7.48-3.48-9.23c5_-1.98-3.47-7.020.35.88-1.48
d3_1.23-0.39-0.87-0.92-2.94-3.81c6_2.492.691.67-2.78-1.484.07
18
Crystal Name: catena-((μ4-2-amino-3-methyl-3-sulfidobutanoato)-lead(ii))   Chemical Formula: (C5 H9 N1 O2 Pb1 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.0300.11c1_35.88.6913.240-4.120
e2_0.04-0.120.5200.070c2_8.6937.0811.8902.760
e3_0000.0800.02c3_13.2411.8926.030-2.20
d1_0005.99012.53c4_0007.50-0.92
d2_-5.4-12.3429.51013.10c5_-4.122.76-2.2011.160
d3_00010.4602.63c6_000-0.9209.58
19
Crystal Name: catena-[(μ-ethylenediaminetetra-acetato)-di-tin dihydrate]   Chemical Formula: (C10 H12 N2 O8 Sn2)n,2n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.010.560.390.160.340.38c1_22.8514.2714.65-0.451.861.84
e2_-0.110.870.57-0.040.130.36c2_14.2743.6618.87-1.38.363.33
e3_0.14-0.18-0.080.120.05-0.29c3_14.6518.8721.91-5.636.46-0.05
d1_-23.472.1429.8625.2728.169.74c4_-0.45-1.3-5.6311.97-2.69.33
d2_-49.2719.6649.57-28.93-50.7849.24c5_1.868.366.46-2.68.051.33
d3_17.06-11.25-1.1175.1950.51-71.09c6_1.843.33-0.059.331.3314.8
20
Crystal Name: catena-((μ6-Methylene-diphosphonato)-(μ2-oxo)-di-antimony(iii))   Chemical Formula: (C1 H2 O7 P2 Sb2)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_-1.01-0.13-0.080-0.240c1_65.4118.978.5704.040
e2_0000.300.04c2_18.9770.7213.2908.210
e3_-0.20.260.290-0.430c3_8.5713.2939.0608.340
d1_-15.963.563.410-14.80c4_00028.480-6.11
d2_00016.13025.88c5_4.048.218.34015.640
d3_-4.526.5314.10-37.230c6_000-6.1105.51
21
Crystal Name: catena-((μ3-2-Aminoethylphosphonato)-aqua-chloro-chromium(ii))   Chemical Formula: (C2 H9 Cl1 Cr1 N1 O4 P1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-3.0300.78c1_6.61-12.1623.67014.840
e2_1.470.140.0900.270c2_-12.163.367.1303.320
e3_000-3.5500.86c3_23.677.1353.550-10.990
d1_0-0.010-176.190277.08c4_000-180-22.37
d2_-3.91-44.6716.98037.050c5_14.843.32-10.99018.020
d3_0-0.010-202.650.01321.65c6_000-22.370-11.42
22
Crystal Name: catena-((μ2-2-(pyridin-4-ylmethylamino)pentanedioato)-diaqua-zinc(ii))   Chemical Formula: (C11 H16 N2 O6 Zn1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.3-0.06-0.08-0.010.03-0.14c1_40.1321.8326.132.81.346.11
e2_-0.12-0.010.020-0.010.17c2_21.8331.5321.935.124.685.84
e3_-0.090.020.02-0.05-0.060.06c3_26.1321.93108.1416.9420.275.1
d1_21.32-10.33-7.7616.9315.02-31.34c4_2.85.1216.946.485.22.27
d2_-10.310.874.72-13.21-9.0832.9c5_1.344.6820.275.214.873.19
d3_-9.174.755.51-20.53-8.8416.95c6_6.115.845.12.273.198.06
23
Crystal Name: catena-[(μ-5-azido-1H-tetrazol-1-olato)-(μ-aqua)-potassium]   Chemical Formula: (C1 H2 K1 N7 O2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.010.040.040.020.02-0.04c1_19.1315.3512.160.12-0.47-4.92
e2_-0.06-0.1-0.07-0.010.01-0.04c2_15.3520.2118.45-0.460.43-7.18
e3_0-0.03-0.01-0.090.030.05c3_12.1618.4555.11-5.313.33-4.4
d1_-3.541.950.446.027.94-5.78c4_0.12-0.46-5.319.13-3.690.34
d2_3.15-13.121.231.164.69-13c5_-0.470.433.33-3.694.650.23
d3_3.37-0.73-1.15-10.91-0.776.98c6_-4.92-7.18-4.40.340.238.54
24
Crystal Name: catena-[(μ-5-amino-tetrazolato)-(μ-chloro)-mercury]   Chemical Formula: (C1 H2 Cl1 Hg1 N5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.0400.03c1_39.78.2432.3101.110
e2_0-1.2-0.5500.080c2_8.2424.515.670-1.530
e3_0000.0200c3_32.315.67223.010-7.460
d1_000262.20113.47c4_0000.980-1.91
d2_13.79-53.15-3.160-20c5_1.11-1.53-7.46021.530
d3_00083.54034.71c6_000-1.9104.67
25
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]   Chemical Formula: (C2 Ag1 N3)n   H-M Space Group: P3121


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3D View  Crystal Card
e1_-0.010.010-0.0400c1_19.966.81-0.19-1.46-0.33-0.12
e2_00000.050.01c2_6.8119.730.332.12-0.37-0.07
e3_00-0.020-0.010c3_-0.190.3339.980.68-0.71-0.11
d1_-6.357.50.61-45.68-0.23-0.28c4_-1.462.120.681.410.01-0.02
d2_-0.280.790.3-3.3315.765.06c5_-0.33-0.37-0.710.013.72-1.79
d3_-0.250.11-0.42-1.47-2.65-0.55c6_-0.12-0.07-0.11-0.02-1.796.59