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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
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


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3D View  Crystal Card
e1_0.07-0.030.15-0.15-0.010.1c1_20.4718.311.571.01-3.131.88
e2_0.14-0.150.070.02-0.03-0.05c2_18.345.2526.13-0.35-6.630.4
e3_0.40.150.09-0.1-0.030.08c3_11.5726.1337.054.92-9.13-1.41
d1_32.45-21.7510.08-88.56-19.97-154.66c4_1.01-0.354.929.06-0.42-3.58
d2_-40.499.5227.47133.6698.35346.21c5_-3.13-6.63-9.13-0.424.13-0.56
d3_15.81-4.668.9712.5328.8573.03c6_1.880.4-1.41-3.58-0.561.71
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


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3D View  Crystal Card
e1_000000.02c1_32.3418.8617.040-3.480
e2_-0.050.110.0300.060c2_18.8622.4615.820-1.220
e3_0000.040-0.01c3_17.0415.8220.890-4.190
d1_0001.4404.58c4_0006.430-1.57
d2_-7.6712.04-0.46060c5_-3.48-1.22-4.1907.420
d3_0007.201.09c6_000-1.5705.73
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


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3D View  Crystal Card
e1_0000.0400.06c1_14.26-1.689.0103.340
e2_-0.020.08-0.12000c2_-1.6813.731.630-0.850
e3_000000c3_9.011.6369.95019.840
d1_00015.76019.85c4_0003.670-1.15
d2_0.586.4-3.605.880c5_3.34-0.8519.84012.290
d3_0000.340-0.44c6_000-1.1503.7
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


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3D View  Crystal Card
e1_000-0.0300.09c1_19.2113.3421.91016.20
e2_0.24-0.370.7600.090c2_13.34-15.4815.4909.950
e3_0000.0500.12c3_21.9115.4954.73040.530
d1_-0.010.010-13.62014.49c4_0003.5201.16
d2_-18.8519.03-18.78047.090c5_16.29.9540.53020.60
d3_0009.07014.43c6_0001.1607.48
55
Crystal Name: catena-[(μ3-formato)-tris(μ3-hydroxo)-di-copper]   Chemical Formula: (C1 H4 Cu2 O5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_00000-0.01c1_-83.28-96.69-95.20-4.350
e2_-0.18-0.57-0.590-0.130c2_-96.69-90.63-105.330-3.180
e3_000-0.0500.12c3_-95.2-105.33-950-4.920
d1_0000.760-4.37c4_0004.330-0.21
d2_41.86-9.05-24.470-24.140c5_-4.35-3.18-4.9204.090
d3_000-8.93040.05c6_000-0.2102.84
56
Crystal Name: catena-(tris(μ3-hydroxo)-(μ3-formato)-di-copper(ii))   Chemical Formula: (C1 H4 Cu2 O5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.1401.28c1_67.8829.0223.4904.040
e2_-0.5-1.29-1.830-0.40c2_29.0289.642.950-0.20
e3_000-0.1100.1c3_23.492.9534.206.110
d1_000-15.34053.14c4_0009.4600.18
d2_25.21-20.39-66.610-13.190c5_4.04-0.26.1107.790
d3_000-11.3604.16c6_0000.18024.1
57
Crystal Name: catena-((μ4-L-Pyroglutamato)-lithium)   Chemical Formula: (C5 H6 Li1 N1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.10-5.39c1_29.8413.4920.350-15.620
e2_0.030.180.0600.110c2_13.4929.398.330-2.760
e3_0000.320-0.2c3_20.358.3348.170-10.770
d1_000-9037.320-11279.89c4_0009.690-7.77
d2_4.724.891.13012.510c5_-15.62-2.76-10.77016.750
d3_000142.420135.95c6_000-7.7706.7
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


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3D View  Crystal Card
e1_0000.010-0.07c1_34.6414.4416.230-1.110
e2_-0.25-0.14-0.20-0.030c2_14.4439.5810.360-0.220
e3_000-0.070-0.03c3_16.2310.3622.6102.370
d1_000-5.210-21.43c4_0004.480-1.69
d2_-4.86-0.49-4.920-3.790c5_-1.11-0.222.3705.520
d3_000-22.320-18.3c6_000-1.6903.63
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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3D View  Crystal Card
e1_0-0.1-0.0200.010c1_17.9515.0616.4801.970
e2_000-0.010-0.01c2_15.0635.1716.1704.780
e3_-0.03-0.05-0.050-0.050c3_16.4816.1727.920-2.840
d1_2.96-4.680.5302.60c4_0007.6504.39
d2_000-0.730-1.11c5_1.974.78-2.8409.560
d3_2.460.05-3.810-6.590c6_0004.3906.17
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


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3D View  Crystal Card
e1_0.14-0.14-0.29000c1_232.729.0623.7700-8.01
e2_-0.320.040.3200-0.11c2_9.0628.739.0300-6.75
e3_0000.1-0.160c3_23.779.0341.7200-8.01
d1_2.3310.193.380072.31c4_000-12.860.270
d2_-1.4811.3618.810066.17c5_0000.27-0.120
d3_00019.121299.910c6_-8.01-6.75-8.01001.55
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


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3D View  Crystal Card
e1_0.03-0.01-0.150-0.020c1_43.9622.1421.59010.470
e2_0000.060-0.03c2_22.1429.0417.103.530
e3_0.060.090.050-0.010c3_21.5917.127.8805.70
d1_5.22.05-10.220-2.080c4_0005.9900.59
d2_00010.150-3.34c5_10.473.535.7011.920
d3_0.172.990.260-2.130c6_0000.5909.82
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


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3D View  Crystal Card
e1_0000.0200.12c1_-26.1-44.54-44.0600.170
e2_-0.2-0.28-0.0900.010c2_-44.54-29.19-33.2301.180
e3_0000.0300.01c3_-44.06-33.233.1101.110
d1_0006.72020.85c4_0002.4400.29
d2_4.66-2.844.7603.910c5_0.171.181.1102.730
d3_00010.201.21c6_0000.2905.8
63
Crystal Name: catena-[(μ-5-(pyridin-3-ylmethyl)-tetrazolato)-copper]   Chemical Formula: (C7 H6 Cu1 N5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.050-0.04c1_17.3-15.73-0.8609.550
e2_0.030.03-0.0500.040c2_-15.7320.17-20.7803.520
e3_000000c3_-0.86-20.7814.7208.960
d1_0000.250-29.96c4_00011.820-1.62
d2_3.32.76-0.8802.140c5_9.553.528.9604.310
d3_000-0.80-4.24c6_000-1.6201.24
64
Crystal Name: catena-[(μ-5-(pyridin-3-ylmethyl)-tetrazolato)-copper]   Chemical Formula: (C7 H6 Cu1 N5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0500.04c1_47.699.2725.4012.30
e2_-0.04-0.030.050-0.040c2_9.2741.392.9405.90
e3_000000c3_25.42.9441.69011.760
d1_000-2.35020.86c4_00011.220-1.14
d2_37.0327.5457.210-285.240c5_12.35.911.7604.670
d3_0000.3302.39c6_000-1.1401.66
65
Crystal Name: catena-[bis(μ-4-carboxybenzenethiolato)-di-gold(i)]   Chemical Formula: (C14 H10 Au2 O4 S2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.16-0.110.380.04-0.03-0.01c1_21.15-1.89-4.5-9.430.03-2.22
e2_-0.010.25-0.19-0.05-0.040.02c2_-1.89-18.27-7.06-18.035.57-2.01
e3_-0.21-0.170.040.270.13-0.11c3_-4.5-7.06-3.77-23.93-2.35-5.64
d1_-0.5220.89-5.03-15.93-14.78-15.44c4_-9.43-18.03-23.93-15.010.52-3.96
d2_4.92-24.110.97711.5718.54c5_0.035.57-2.350.529.530.42
d3_-12.3513.26-14.659.073.37-43.83c6_-2.22-2.01-5.64-3.960.423.66
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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3D View  Crystal Card
e1_0000.020.060c1_2.6917.896.9800-1.78
e2_0000.06-0.020c2_17.892.696.98001.78
e3_-0.32-0.32-0.63000c3_6.986.9823.0600-0
d1_-0.010.010415.411078.79-0.09c4_0000.05-00
d2_0.01-0.0101065.89-420.710.1c5_000-00.050
d3_-8.09-8.1-22.5500-0.01c6_-1.781.78-000-1.52
67
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_0.01-0.010-0.0400c1_21.136.920.4-1.73-0.22-0.04
e2_00-0.0100.030c2_6.9221.51.122.35-0.34-0
e3_00-0.060-0.010.01c3_0.41.1243.450.83-0.680.02
d1_-2.062.360.19-18.56-0.72-0.43c4_-1.732.350.832.50.01-0.05
d2_-0.350.440-2.386.451.82c5_-0.22-0.34-0.680.015.06-2.07
d3_0.11-0.35-1.342.15-0.960.77c6_-0.04-00.02-0.05-2.077.25
68
Crystal Name: catena-((μ3-5-(3-Pyridylmethyl)tetrazolato)-copper)   Chemical Formula: (C7 H6 Cu1 N5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0500.04c1_-21.54-60.44-78.85010.30
e2_-0.05-0.050.040-0.040c2_-60.44-33.9-107.204.730
e3_000000c3_-78.85-107.2-107.36010.220
d1_000-2.04020.02c4_00010.610-1.5
d2_-0.91-1.541.130-7.20c5_10.34.7310.2204.270
d3_0000.6403.23c6_000-1.501.65
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


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3D View  Crystal Card
e1_-0.560.260.1100.050c1_11.31-25.12-5.070-7.670
e2_000-0.0700.04c2_-25.1253.92-6.290-10.60
e3_0.04-0.16-0.020-0.020c3_-5.07-6.2918.070-8.970
d1_-9.477.1817.7023.760c4_00012.280-4.99
d2_0001.2016.62c5_-7.67-10.6-8.9708.860
d3_4.47-0.430.7101.910c6_000-4.9902.78
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


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3D View  Crystal Card
e1_000-0.0500.08c1_30.7416.5520.150-0.180
e2_0.040.02-0.12000c2_16.5527.7721.10-4.080
e3_0000.060-0.01c3_20.1521.136.060-1.450
d1_000-2.77010.13c4_00015.550-0.29
d2_4.154.5-8.2101.270c5_-0.18-4.08-1.4509.520
d3_0004.080-0.57c6_000-0.2907.47
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


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3D View  Crystal Card
e1_-0.17-0.120.040.090.11-0.13c1_52.4332.9421.2-1.96-4.1726.57
e2_-0.15-0.10.10.130.09-0.13c2_32.9435.120.346.333.2621.59
e3_0.230.250.30.170.090.17c3_21.220.3461.7515.1-9.075.81
d1_0.27-6.615.1-211.51-1.28c4_-1.966.3315.116.188.193.45
d2_3.06-5.331.77.684.78-5.06c5_-4.173.26-9.078.1916.971.43
d3_1.850.24.212.546.692.73c6_26.5721.595.813.451.4327.74
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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3D View  Crystal Card
e1_4.59-0.77-0.400.50c1_18.7612.0126.53013.380
e2_0001.510-0.02c2_12.019.184.2804.440
e3_1.4-0.06-0.2900.090c3_26.534.2886.25038.210
d1_-2415.712881.57728.550-301.010c4_00011.2903.08
d2_000-63.750725.15c5_13.384.4438.21025.950
d3_-659.26805.13196.760-84.280c6_0003.0800.25
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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3D View  Crystal Card
e1_000-0.17-0.150c1_-233.07-48.755.97009.02
e2_000-0.27-0.150c2_-48.712.4326.17004.69
e3_0.36-0.03-0.1300-0.04c3_55.9726.175.5500-0.78
d1_000-4.3740.52-0.01c4_0002.64-3.810
d2_000-20.2557.660c5_000-3.81-3.990
d3_-0.22-5.182.0500-6.47c6_9.024.69-0.78001.45
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


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3D View  Crystal Card
e1_000-0.070-0.38c1_-28.19-12.8915.160-9.740
e2_0.93-2.471.4800.680c2_-12.8912.4715.190-10.090
e3_000-0.0100.34c3_15.1615.1919.780-0.590
d1_000-23.980.01-28.92c4_0002.6700.09
d2_170.65-238.26124.820-79.570c5_-9.74-10.09-0.590-0.210
d3_000-3.910.0126.17c6_0000.09012.96
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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3D View  Crystal Card
e1_-0.16-0.170.010-0.010.13c1_24.878.7111.69-2.322.76-6.09
e2_0.060.060.040.020.020c2_8.7114.157.98-0.351.4-1.17
e3_-0.11-0.12-0.08-0.02-0.050.12c3_11.697.9816.81-0.741.57-1.61
d1_-0.21-15.9610.67-12.86-3.5527.1c4_-2.32-0.35-0.743.37-2.251.4
d2_1.632.76-0.1613.288.01-0.5c5_2.761.41.57-2.255.75-0.54
d3_6.44-7.25-1.85-29.05-18.3433.89c6_-6.09-1.17-1.611.4-0.545.36