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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
26
Crystal Name: catena-(bis(μ2-1-(carboxylatomethyl)pyridinium-4-carboxylato)-zinc(ii) dihydrate)   Chemical Formula: (C16 H12 N2 O8 Zn1)n,2n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.050.070.010.010.07-0.05c1_32.8326.7722.80.84.33-9
e2_0.03-0.050.030.01-0.040.01c2_26.7757.5920.762.663.68-8.95
e3_0.060.050.030.04-0.01-0.08c3_22.820.7629.45-0.851.76-1.15
d1_-6.16-15.5318.178.34-11.57c4_0.82.66-0.853.150.643.33
d2_-1.36-3.495.1317.07-5.63-6.69c5_4.333.681.760.648.21-0.59
d3_-17.88-6.6620.0964.91-0.21-35.65c6_-9-8.95-1.153.33-0.5913.76
27
Crystal Name: catena-(Aqua-(μ2-chloro)-chloro-(1-methylpyrazolo(3,4-d)pyrimidin-4-one-N2)-copper(ii))   Chemical Formula: (C6 H8 Cl2 Cu1 N4 O2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-1.1700.07c1_-38.25-46.72-56.2807.030
e2_-0.010.1-0.03000c2_-46.72-45.94-60.2805.940
e3_000-0.3700.08c3_-56.28-60.28-75.4011.220
d1_000543.702633.74c4_000-11.7301.98
d2_1.5419.65-20.470-26.630c5_7.035.9411.220-3.670
d3_00.01-0.01-36.86-0.01-406.02c6_0001.980-0.38
28
Crystal Name: catena-((μ2-2-(4,5-bis(Methylsulfanyl)-1,3-dithiol-2-ylidene)-4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiole)-(trifluoromethanesulfonato-O)-silver(i))   Chemical Formula: (C15 H14 Ag1 F3 N2 O3 S9)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.01-0.02-0.01-0.01-0.01-0.05c1_15.9711.427.210.29-0.21-3.14
e2_0.050.080.07-0.120.03-0.07c2_11.4218.919.68-4.22-1.39-1.88
e3_0-0.02-0.10.03-0.01-0.01c3_7.219.6818.13-3.4-1.141.71
d1_1.15-4.211.42-2.09-5.13-8.09c4_0.29-4.22-3.46.960.410.4
d2_3.39-3.011.88-17.989.19-8.06c5_-0.21-1.39-1.140.413.54-0.57
d3_3.130.94-7.730.8-4.561.59c6_-3.14-1.881.710.4-0.576.87
29
Crystal Name: catena-(μ3-1H-Imidazole-4,5-dicarboxylato)-aqua-manganese(ii)   Chemical Formula: (C5 H4 Mn1 N2 O5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.050-0.03c1_32.7714.5849.830-1.50
e2_-0.04-0.111.2100.320c2_14.5826.0226.090-0.250
e3_0000.4800.84c3_49.8326.09-12.340-26.20
d1_000-0.7504.5c4_0003.40-9.93
d2_21.34-2.12-14.160-1.190c5_-1.5-0.25-26.2015.950
d3_000-29.340-58.17c6_000-9.930-9.38
30
Crystal Name: catena-((μ2-4-Hydroxy-prolinato-N,O,O')-aqua-chloro-copper(ii))   Chemical Formula: (C5 H10 Cl1 Cu1 N1 O4)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.150-0.03c1_-234.35-209.44-202.570-23.240
e2_0.270.220.3500.090c2_-209.44-186.27-181.980-15.670
e3_000-0.0706.37c3_-202.57-181.98-167.850-20.540
d1_000-10.50-22.88c4_000-0.5806.94
d2_-32.2617.9517.910-4.130c5_-23.24-15.67-20.5402.490
d3_00.01-0.01936.34-0.0167.57c6_0006.940-1.91
31
Crystal Name: catena-[(μ-2-(1H-imidazol-1-yl)propanoato)-silver(i)]   Chemical Formula: (C6 H7 Ag1 N2 O2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0200.02c1_26.5512.9926.180-8.660
e2_-0.050.09-0.200.070c2_12.9916.4211.1600.610
e3_000-0.020-0.03c3_26.1811.1666.110-18.250
d1_000-7.2303.75c4_0002.8700.69
d2_-5.9213.41-4.350-5.060c5_-8.660.61-18.25013.950
d3_000-7.030-3.37c6_0000.6907.05
32
Crystal Name: catena-((μ2-L-α-Alaninato-N,O)-silver(i))   Chemical Formula: (C3 H6 Ag1 N1 O2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_00000-0.01c1_9.89.189.60-1.90
e2_-0.01-0.03-0.01000c2_9.1854.7819.450-2.750
e3_000-0.020-0.01c3_9.619.4514.920-0.690
d1_000-6.050-15.13c4_0007.190-2.91
d2_-1.94-0.681.40-0.350c5_-1.9-2.75-0.6905.810
d3_000-16.220-34.64c6_000-2.9101.6
33
Crystal Name: catena-((μ2-3-(pyridin-4-yl)alaninato)-(3-(pyridin-4-yl)alaninato)-copper(ii) monohydrate)   Chemical Formula: (C16 H18 Cu1 N4 O4)n,n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.33-0.010.010.010.05-0.02c1_-47.95-56.09-67.53-4.52.276.73
e2_-0.10.040.140.0300.08c2_-56.09-23.36-51.88-9.45-5.583.71
e3_-0.04-0.020.12-0.010.15-0.01c3_-67.53-51.88-57.21-5.22-7.091.74
d1_25.59-6.2-20.48-15.87-29.46-27.13c4_-4.5-9.45-5.227.14-1.58-0.86
d2_-28.730.8325.5418.8537.943.13c5_2.27-5.58-7.09-1.586.810.45
d3_-31.26-0.5327.0415.2361.6828.14c6_6.733.711.74-0.860.455.11
34
Crystal Name: catena-[bis(μ4-L-Hydrogen-α-glutamato)-di-lithium]   Chemical Formula: (C10 H16 Li2 N2 O8)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.040.040.02-0.020.07-0.07c1_75.2428.5222.81-0.49-2.071.1
e2_-0.210.420.01-0.030.020c2_28.5283.2318.721.221.79-4.95
e3_0.02-0.060.01-0.030.05-0.09c3_22.8118.7233.970.19-2.521.79
d1_-0.82-0.042.06-3.419.07-4.07c4_-0.491.220.198.890.04-1.1
d2_-5.637.150.1-4.75-0.471.84c5_-2.071.79-2.520.048.030.52
d3_0.66-1.731.59-3.778.21-5.77c6_1.1-4.951.79-1.10.5218.98
35
Crystal Name: catena-[(μ-(1S,2S,3S,4R)-1,2,3,4,5-pentahydroxypentane-1-sulfonato)-sodium]   Chemical Formula: (C5 H11 Na1 O8 S1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.14-0.120.0500.030.06c1_48.816.7515.98-0.74-3.962
e2_0.150.1-0.010.110.12-0.01c2_16.7535.6722.171.72-1.291.64
e3_0.06-0.030.06-0.010.05-0.05c3_15.9822.1748.124.01-0.795.31
d1_4.44-6.952.61-0.872.643c4_-0.741.724.0110.352.670.76
d2_4.352.86-3.239.2411.23-3.31c5_-3.96-1.29-0.792.6710.823.29
d3_2.16-3.223.11-2.737.62-6.17c6_21.645.310.763.2914.05
36
Crystal Name: catena-((μ5-p-Hydroxybenzoato)-sodium)   Chemical Formula: (C7 H5 Na1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.0300.08c1_97.2112.6410.150-7.140
e2_-0.10.130.220-0.030c2_12.6452.8214.510-0.780
e3_0000.260-0.15c3_10.1514.5140.410-2.90
d1_0006.4016.56c4_0007.710-1.22
d2_-0.641.16.44016.040c5_-7.14-0.78-2.90-1.090
d3_00030.370-21.32c6_000-1.2205.31
37
Crystal Name: catena-((μ2-Pyrazine)-di-iodo-zinc(ii))   Chemical Formula: (C4 H4 I2 N2 Zn1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000000c1_14.58.476.190-0.10
e2_00-0.01000c2_8.4714.432.850-1.180
e3_000000c3_6.192.8510.220-0.10
d1_000-12.310-1.22c4_0000.260-1
d2_-0.07-0.04-0.500.150c5_-0.1-1.18-0.104.920
d3_0006.7200.83c6_000-1010.96
38
Crystal Name: catena-((μ3-Thiocyanato)-(pyridazine)-copper(i))   Chemical Formula: (C5 H4 Cu1 N3 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.060-0.01c1_-47.49-65.68-54.490-9.730
e2_-0.010.330.0500.010c2_-65.68-12.09-44.040-8.860
e3_0000.140-0.05c3_-54.49-44.04-26.270-12.20
d1_000-8.640-11.88c4_0008.710-1.45
d2_-2.936.06-3.870-4.240c5_-9.73-8.86-12.203.890
d3_00012.360-18.91c6_000-1.4501.78
39
Crystal Name: catena-((μ2-ethyl N-((4,6,6-trimethyl-2,3-diazabicyclo(3.1.0)hex-3-en-2-yl)carbonothioyl)glycinato)-chloro-copper(ii))   Chemical Formula: (C15 H20 Cl1 Cu1 N3 O2 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.150-0.52c1_73.14-34.17-44.030-15.40
e2_-0.22-0.39-0.0900.060c2_-34.1767.21-38.2601.120
e3_000-0.0400.14c3_-44.03-38.26-44.3400.170
d1_00054.520-10.89c4_0002.080-3.42
d2_0.17-3.194.6208.840c5_-15.41.120.1707.390
d3_000-11.7903.17c6_000-3.42030.44
40
Crystal Name: catena-((μ2-L-malato)-triaqua-calcium)   Chemical Formula: (C4 H10 Ca1 O8)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0700.04c1_79.62313.690-9.970
e2_0.18-0.090.150-0.060c2_2349.2523.580-5.530
e3_000-0.0400.03c3_13.6923.5832.890-5.950
d1_000-4.1501.8c4_00015.780-4.22
d2_2.45-7.278.030-3.840c5_-9.97-5.53-5.9507.830
d3_000-2.0901.67c6_000-4.22013.51
41
Crystal Name: catena-((μ2-(2S)-2-Hydroxybutanedioato)-triaqua-calcium)   Chemical Formula: (C4 H10 Ca1 O8)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.1400.16c1_77.9124.8115.330-11.310
e2_0.2-0.160.170-0.020c2_24.8148.34240-5.030
e3_000-0.0700.04c3_15.332434.740-4.960
d1_000-7.26010.07c4_00015.010-3.29
d2_4.16-10.4910.6102.660c5_-11.31-5.03-4.9609.240
d3_000-4.102.31c6_000-3.29013.5
42
Crystal Name: catena-[bis(μ-methoxyacetato)-hexamethyl-di-tin(iv)]   Chemical Formula: (C12 H28 O6 Sn2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.05-0.150.140.010.08-0.04c1_13.266.017.351.720.471.44
e2_-0.060.15-0.13-0.03-0.090.02c2_6.0112.717.77-2.311.710.99
e3_0.04-0.010.01-0.10-0.04c3_7.357.7715.28-2.644.423.32
d1_4.82-28.9328.451.098.23-40.65c4_1.72-2.31-2.645.841.070.16
d2_-828.87-22.30.5-11.9530.59c5_0.471.714.421.076.021.28
d3_22.21-11.51-15.17-38.9722.42-10.16c6_1.440.993.320.161.282.96
43
Crystal Name: catena-(ammonium tris(μ2-formato)-manganese(ii))   Chemical Formula: (C3 H3 Mn1 O6 1-)n,H4 N1 1+   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0202.72c1_-256.97-336.17-294.9807.440
e2_1.13-0.26-0.8400.40c2_-336.17-457.75-373.5707.070
e3_0000.990-9.88c3_-294.98-373.57-284.9607.470
d1_000-0.65056.32c4_00042.1600.07
d2_-16.9956.18-52.16036.120c5_7.447.077.47014.280
d3_00023.760-204.29c6_0000.07048.36
44
Crystal Name: catena-(ammonium tris(μ2-formato)-manganese(ii))   Chemical Formula: (C3 H3 Mn1 O6 1-)n,H4 N1 1+   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0100.15c1_56.1813.7548.1104.990
e2_0.11-1.75-4.6807.690c2_13.754.5524.2904.690
e3_000-0.1300.22c3_48.1124.2974.6804.490
d1_000-0.1304.39c4_00032.90-0.25
d2_117.09630.81-382.540653.440c5_4.994.694.4908.990
d3_000-3.7706.44c6_000-0.25034.29
45
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_000-0.0400c1_19.816.51-0.83-1.3-0.29-0.03
e2_00000.050c2_6.5120.04-0.162.07-0.350.01
e3_00-0.030-0.020c3_-0.83-0.1639.620.77-0.78-0
d1_-3.774.780.65-32.02-0.24-0.38c4_-1.32.070.771.650.01-0.03
d2_-0.150.530.29-1.8213.283.5c5_-0.29-0.35-0.780.014.18-1.72
d3_0.02-0.18-0.770.5-4.93-0.58c6_-0.030.01-0-0.03-1.726.8
46
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_-0.010-0.04-0.020.010c1_24.178.762.78-1.94-0.33-0.03
e2_0000.010.040c2_8.7624.022.962.07-0.22-0.01
e3_0.080.080.220-0.020.01c3_2.782.9647.440.59-0.640.09
d1_-2.852.65-0.47-19.551.750.72c4_-1.942.070.591.80.030.05
d2_0.96-0.850.046.078.492.05c5_-0.33-0.22-0.640.034.86-2.03
d3_1.432.714.38-5.25-2.070.99c6_-0.03-0.010.090.05-2.037.77
47
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_000-0.0300c1_22.897.861.63-1.81-0.19-0.01
e2_00000.030c2_7.86232.042.2-0.340
e3_000.020-0.010.01c3_1.632.0447.90.71-0.590.09
d1_-2.462.730.29-17.820.23-0.09c4_-1.812.20.712.240.02-0.08
d2_0.110.020.110.447.292.05c5_-0.19-0.34-0.590.025.13-2.03
d3_-0.0200.41-0.19-1.070.44c6_-0.0100.09-0.08-2.037.63
48
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_0.02-0.02-0.01-0.0500c1_23.188.282.74-2.06-0.22-0.05
e2_00-0.0200.06-0.02c2_8.2822.982.942.44-0.37-0.03
e3_-0.01-0.02-0.04-0.01-0.040.03c3_2.742.9443.520.48-0.710.05
d1_-2.032.16-0.08-22.340.31-0.14c4_-2.062.440.482.640.01-0.08
d2_-0.220.28-0.17-1.2711.380.82c5_-0.22-0.37-0.710.015-2.26
d3_-0.880.16-0.97-4.93-7.681.82c6_-0.05-0.030.05-0.08-2.267.48
49
Crystal Name: catena-(bis(μ2-L-Valine)-diaqua-calcium dichloride)   Chemical Formula: (C10 H26 Ca1 N2 O6 2+)n,2(Cl1 1-)   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.15-0.110.05-0.03-0.020c1_40.66.7415.491.55-0.182.69
e2_0.010.01000.030c2_6.7424.4611.624.5-2.360.4
e3_-0.030.0400.030.080.01c3_15.4911.6227.993.390.67-0.14
d1_-7.04-7.129.81-7.82-11.9514.44c4_1.554.53.396.73-2.550.35
d2_1.061.23-1.661.96.2-5.8c5_-0.18-2.360.67-2.558.562.53
d3_0.012.85-2.779.7614.99-6.98c6_2.690.4-0.140.352.534.13
50
Crystal Name: catena-((μ2-Hydroxo)-benzyl-dimethyl-tin)   Chemical Formula: (C9 H14 O1 Sn1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-6.370-0.18c1_-21.36-26.08-5.470-19.80
e2_-21.2912.43-63.140-20.090c2_-26.0815.954.390-28.650
e3_000-1.670-2.29c3_-5.474.39-2.910-7.670
d1_0.0100481.7-0.01-340.61c4_000-28.390-21.46
d2_-27530.531864.676186.09026608.130c5_-19.8-28.65-7.670-17.450
d3_0.020-0.012.17-0.0275.13c6_000-21.460-29.81