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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
76
Crystal Name: catena-((μ2-Aqua)-(μ2-4-methyl-5-nitrimino-1,4-dihydro-5H-tetrazole)-lithium)   Chemical Formula: (C2 H5 Li1 N6 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0800.04c1_35.618.5811.520-3.460
e2_0.010.080.030-0.040c2_8.5862.8422.6200.50
e3_0000.080-0.02c3_11.5222.6244.190-9.340
d1_000-2.2204.12c4_00021.170-7.84
d2_-0.382.46-2.740-10.220c5_-3.460.5-9.3406.550
d3_0004.6902.24c6_000-7.8406.14
77
Crystal Name: catena-[(μ-5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiolato)-(μ-aqua)-potassium]   Chemical Formula: (C7 H6 K1 N3 O2 S1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.010.020.05-0.010.020.04c1_22.5412.2617.88-4.315.63-1.27
e2_0.0900.16-0.070.14-0.03c2_12.2625.799.43-0.170.66-1.8
e3_0.10.120.27-0.050.120.02c3_17.889.4326.86-2.6211.22-1.85
d1_-4.153.122.06-5.794.5617.15c4_-4.31-0.17-2.628.09-3.342.3
d2_-1.68-0.433.35-6.28.454.09c5_5.630.6611.22-3.3411.99-3.12
d3_-14.276.416.57-12.751.6516.71c6_-1.27-1.8-1.852.3-3.124.4
78
Crystal Name: catena-((μ4-4-(5H-Tetrazol)benzoato-N,N',O,O')-zinc(ii))   Chemical Formula: (C8 H4 N4 O2 Zn1)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_-0.10.160.060-0.050c1_32.7323.4420.560-6.530
e2_000-0.0100.1c2_23.4447.7729.990-11.880
e3_00.09-0.0600.040c3_20.5629.9950.80-12.440
d1_-8.446.95-0.110-2.360c4_00016.570-10.7
d2_0004.508.11c5_-6.53-11.88-12.4408.560
d3_-1.096.07-2.1709.010c6_000-10.7018.86
79
Crystal Name: catena-((μ4-4-(tetrazol-5-yl)benzoato-N,N',O,O')-zinc(ii))   Chemical Formula: (C8 H4 N4 O2 Zn1)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_-0.10.160.060-0.050c1_32.6222.3220.350-6.330
e2_000-0.0100.1c2_22.3247.2329.060-11.780
e3_00.09-0.0600.040c3_20.3529.0650.150-12.320
d1_-8.186.590.060-2.580c4_00016.260-9.89
d2_0004.2308.28c5_-6.33-11.78-12.3208.660
d3_-0.865.82-2.0808.670c6_000-9.89017.67
80
Crystal Name: catena(Dimethyl-thallium(iii) L-phenylalaninate)   Chemical Formula: (C11 H16 N1 O2 Tl1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.16-0.12-0.1-0.16-0.18-0.06c1_33.3716.8427.07-2.649.838.68
e2_0.33-0.160.11-0.030.130.12c2_16.8445.8424.92-21.3-7.0311.86
e3_-0.21-0.15-0.020.03-0.14-0.11c3_27.0724.9293.43-11.1313.03-0.93
d1_2.64-12.671.02-15.75-9.82-1.19c4_-2.64-21.3-11.1322.147.29-3.51
d2_16.52-19.29-0.15-16.17-1.058.31c5_9.83-7.0313.037.2920.29-3.52
d3_-3.2-3.413.212.07-9.88-3.85c6_8.6811.86-0.93-3.51-3.5217.01
81
Crystal Name: catena-((μ2-Hydroxo)-(μ2-4-pyridylthioacetato-N,O)-zinc(ii))   Chemical Formula: (C7 H7 N1 O3 S1 Zn1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0200.02c1_9.2911.910.1505.120
e2_-2.56-1.15-0.0200.750c2_11.98.712.102.530
e3_000-0.020-0.95c3_10.1512.130.7201.740
d1_000-3.5604.88c4_0006.310-0.22
d2_64.34-631.31201.030452.430c5_5.122.531.7403.680
d3_000-9.120-195.35c6_000-0.2204.87
82
Crystal Name: catena-((μ4-2-hydroxy-3,4-dioxocyclobut-1-en-1-olato)-(μ2-aqua)-sodium)   Chemical Formula: (C4 H3 Na1 O5)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_0.350.090.5500.20c1_30.225.4322.33013.610
e2_0000.1100.02c2_5.4378.0318.0205.710
e3_-0.010.040.6600.580c3_22.3318.0262.18029.20
d1_8.49-1.1911.060-10.50c4_00016.0906.41
d2_0009.790-7.2c5_13.615.7129.2022.340
d3_-16.31-0.93-0.27036.340c6_0006.4106.38
83
Crystal Name: catena-[(μ-hydrogen squarato)-(μ-aqua)-sodium]   Chemical Formula: (C4 H3 Na1 O5)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_0.330.080.5500.220c1_30.724.2620.4011.440
e2_0000.100.02c2_4.2677.416.1404.270
e3_0.030.050.700.560c3_20.416.1460.51027.710
d1_6.38-1.049.510-50c4_00016.3806.04
d2_0007.770-4.34c5_11.444.2727.71022.980
d3_-10.86-0.973.71025.660c6_0006.0406.29
84
Crystal Name: catena((μ3-Squarato)-tetra-aqua-lead(ii))   Chemical Formula: (C4 H8 O8 Pb1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000000.11c1_5.127.287.502.190
e2_-0.290.12-0.7400.140c2_7.2824.3512.1300.130
e3_000-0.2500.14c3_7.512.1353.990-1.430
d1_0.01001.3046.83c4_00015.590-0.39
d2_-182.7958.621097.850c5_2.190.13-1.4305.420
d3_000-14.6056.57c6_000-0.3902.3
85
Crystal Name: catena-[bis(μ-3-carboxybenzene-1-thiolato)-di-gold]   Chemical Formula: (C14 H10 Au2 O4 S2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.02-0.030.090.010.02-0.06c1_18.216.0716.430.99-0.033.79
e2_-0.02-0.040.02-0.02-0.05-0.02c2_16.0715.7415.182.31.265.1
e3_0-0.04-0.04-0.040.030c3_16.4315.1857.0510.97-6.7-1.15
d1_-7.428.763.19-4.5611.31-18.95c4_0.992.310.976.17-0.30.11
d2_19.01-28.462.080.79-3.6613.62c5_-0.031.26-6.7-0.34.851.48
d3_112.22-158.8414.49.9848.0670.02c6_3.795.1-1.150.111.484.65
86
Crystal Name: catena-[bis(μ-(4-carboxylatopyridin-1-ium-1-yl)acetato)-zinc(ii) dihydrate]   Chemical Formula: (C16 H12 N2 O8 Zn1)n,2(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.090.15-0.0300.04-0.08c1_32.6626.8623.71.083.59-9.5
e2_0.06-0.01-0.020.09-0.04-0.05c2_26.8663.6621.153.574.87-5.34
e3_0.090.07-0.01-0.01-0.01-0.08c3_23.721.1529.65-0.462.65-3.35
d1_5.862.19-7.97-3.763.92-2.35c4_1.083.57-0.462.510.522.65
d2_-8.28-4.868.7471.46-4.43-20.13c5_3.594.872.650.527.580.55
d3_8.810.91-7.97-12.44-1.950.9c6_-9.5-5.34-3.352.650.5515.43
87
Crystal Name: catena-(tris(μ-4-methyl-1,2,3-thiadiazole-5-carboxylato)-copper-sodium)   Chemical Formula: (C12 H9 Cu1 N6 Na1 O6 S3)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.010.03-0.010.01-0.01-0.02c1_-64.54-55.2-64.323.49-2.175.6
e2_-0.02-0.02-0.020.03-0.020.02c2_-55.2-11.09-54.065.070.1212.51
e3_00.010.05-0.04-0.02-0.03c3_-64.32-54.06-24.8-3.68-14.2810.43
d1_-1.341.43-0.024.09-2.56-4.22c4_3.495.07-3.685.433.372.18
d2_0.48-0.250.538.42-3.62-0.91c5_-2.170.12-14.283.3710.78-1.27
d3_-1.20.82-0.05-7.860.37-1.06c6_5.612.5110.432.18-1.2710.14
88
Crystal Name: catena-((μ4-4-Pyridylthiolato)-(μ3-bromo)-di-copper(i))   Chemical Formula: (C5 H4 Br1 Cu2 N1 S1)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_-0.250.110.0300.070c1_7.4-25.91-7.230-8.740
e2_000-0.0600.02c2_-25.9157.75-0.970-12.850
e3_0.11-0.19-0.050-0.010c3_-7.23-0.9721.090-11.970
d1_-5.452.186.25011.970c4_00012.350-5.19
d2_000-4.4500.14c5_-8.74-12.85-11.97010.80
d3_4.35-1.83-1.910-1.730c6_000-5.1903.51
89
Crystal Name: catena-((μ-2-hydroxypropanoato)-lithium)   Chemical Formula: (C3 H5 Li1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.040-0.01c1_16.2111.299.6803.830
e2_0.020.0800-0.050c2_11.2958.927.4601.930
e3_000-0.0300.02c3_9.687.4615.5103.450
d1_000-5.660-1.95c4_0007.610-3.2
d2_3.111.230.270-13.460c5_3.831.933.4504.580
d3_000-3.4900.62c6_000-3.2014.55
90
Crystal Name: catena-bis((μ3-sulfato)-(syn-2-pyridinealdoxime)-aqua-manganese(ii))   Chemical Formula: (C12 H16 Mn2 N4 O12 S2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.75-2.3-0.79-0.781.02-0.53c1_-435.18-520.37-360.86-10.22140.11-13.04
e2_0.39-8.06-1.122.62.860.7c2_-520.37-1015.08-274.29.79330.67.1
e3_-2.067.460.323.72-3.272.26c3_-360.86-274.2-300.39-14.8873.37-20.79
d1_78.388.77-69.9-164.4390.067.6c4_-10.229.79-14.884.3-4.62.79
d2_81.2934.81-124.93331.6295.1587.47c5_140.11330.673.37-4.6-93.81-4.81
d3_-184.61-13.12144.88730.75-209.94.97c6_-13.047.1-20.792.79-4.81-17.79
91
Crystal Name: catena-[(μ-cyano)-(1-methyl-1H-imidazole)-cyano-zinc]   Chemical Formula: (C6 H6 N4 Zn1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.010-0.02c1_19.986.813.640.07-1.86-0.31
e2_0-0.040.0100.020c2_6.89.671.710.15-2.44-0.38
e3_000-0.0200c3_13.641.7122.840.552.91-1.07
d1_0.35-0.26-0.598.20.38-2.63c4_0.070.150.550.66-0.11-1.09
d2_2.77-5.67-1.262.151.96-0.11c5_-1.86-2.442.91-0.117.880.07
d3_-1.230.511.34-44.43-1.13-12.35c6_-0.31-0.38-1.07-1.090.073.89
92
Crystal Name: catena-((μ-N-(4-chlorobenzyl)-D,L-alaninato)-silver(i))   Chemical Formula: (C10 H11 Ag1 Cl1 N1 O2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.060.10.020-0.02-0.16c1_31.526.5110.761.02-1.17-8.5
e2_0.01-0.04-0.010.01-0.03-0.02c2_26.5134.7210.7-0.57-0.76-11.03
e3_-0.010.03-0.02-0.040.04-0.11c3_10.7610.717.53-1.580.020.77
d1_-348.121720.75-757.612754.22-3619.413941.11c4_1.02-0.57-1.582.84-0.73-2.62
d2_15.47-65.3427.2-98.9119.43-141.74c5_-1.17-0.760.02-0.732.683.2
d3_-459.682281.95-1009.123649.27-4789.065236.29c6_-8.5-11.030.77-2.623.28.94
93
Crystal Name: catena-[bis(μ-4-(trifluoromethyl)pyridine-2-carboxylato)-copper(ii)]   Chemical Formula: (C14 H6 Cu1 F6 N2 O4)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.0100.0100.010c1_-15.28-15.53-31.1515.38-7.758.76
e2_0000-0.010c2_-15.53-5.83-22.2620.9-10.267.21
e3_00000.010c3_-31.15-22.26-24.6828.47-13.98-1.78
d1_-0.48-0.81.081.362.620.84c4_15.3820.928.4712.92-6.55-6.48
d2_-0.590.79-0.27-1.08-1.530.02c5_-7.75-10.26-13.98-6.558.442.25
d3_0.22-0.610.431.031.620.34c6_8.767.21-1.78-6.482.2512.24
94
Crystal Name: catena-(bis(μ2-4-methylpyridine N-oxide-O)-tetrakis(μ2-thiocyanato-S,N)-di-nickel(ii))   Chemical Formula: (C16 H14 N6 Ni2 O2 S4)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.130.25-0.090.09-0.11-0.1c1_11.81.85-7.220.44-1.03-5.42
e2_-0.16-0.3-0.2500.070.11c2_1.8520.54-6.81-1.98-0.312.91
e3_0.030.09-0.020.04-0.04-0.03c3_-7.22-6.815.46-3.421.24-4.84
d1_-10.3928.2-9.2795.98146.93-45.52c4_0.44-1.98-3.424.18-1.790.39
d2_36.24-32.4131.77-93.94-217.7389.82c5_-1.03-0.311.24-1.790.32-0.47
d3_-5.610.67-2.7136.4252.67-18.08c6_-5.422.91-4.840.39-0.475.46
95
Crystal Name: catena-((μ3-D-(-)penicillaminato-O,S,N)-chloro-bismuth(iii))   Chemical Formula: (C5 H9 Bi1 Cl1 N1 O2 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000000c1_41.4712.748.780-0.720
e2_0.08-0.130.10-0.030c2_12.7419.7711.940-0.60
e3_000-0.0500.01c3_8.7811.9421.30-0.060
d1_000-0.800c4_0005.8801.24
d2_4.43-16.9412.120-6.970c5_-0.72-0.6-0.0605.370
d3_000-9.3401.68c6_0001.2409.91
96
Crystal Name: catena-[(μ6-[2,3-di(hydroxy)butanedioato](dihydroxy)borato)-bis(μ2-aqua)-aqua-rubidium-strontium monohydrate]   Chemical Formula: (C4 H10 B1 O11 Rb1 Sr1)n,H2 O1   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.08-0.05-0.130.010.040.06c1_26.524.7413.62-10.01-2.59
e2_0.04-0.070.03-0.030-0.06c2_24.7425.7311.010.550.53-2.57
e3_0.10.04-0.01-0.08-0.030.03c3_13.611.0119.341.47-8.91-0.13
d1_5.33-2.8-8.053.922.199.55c4_20.551.474.29-1.05-0.19
d2_-4.852.33-1.68-7.03-12.29-7.66c5_-10.010.53-8.91-1.055.051.19
d3_8.21-1.47-8.48-21.91-9.937.4c6_-2.59-2.57-0.13-0.191.196.82
97
Crystal Name: catena-[(μ6-[2,3-di(hydroxy)butanedioato](dihydroxy)borato)-bis(μ2-aqua)-aqua-potassium-strontium monohydrate]   Chemical Formula: (C4 H10 B1 K1 O11 Sr1)n,n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.29-0.580.43-0.220.15-0.37c1_73.39275.033.05-3.2612.86
e2_-1.36-0.07-0.450.14-0.10.04c2_2735.3125.64-1.925.321.46
e3_0.64-0.230.43-0.120.31-0.37c3_5.0325.6429.312.57-2.93.72
d1_-45.3581.29-73.3715.12-89.94113.18c4_3.05-1.922.576.63-0.531.05
d2_18.48-58.6750.8-4.0261.45-91.02c5_-3.265.32-2.9-0.538.351.02
d3_-39.8992.43-80.9738.47-73.3786.93c6_12.861.463.721.051.023.91
98
Crystal Name: catena-((μ5-(1S)-D-Galactit-1-ylsulfonato)-potassium)   Chemical Formula: (C6 H13 K1 O9 S1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.07-0.25-0.09-0.15-0.01-0.02c1_41.717.7614.86-1.813.134.11
e2_0.020.250.09-0.080.02-0.08c2_17.7641.1324.090.020.451.41
e3_-0.040.06-0.030.26-0.07-0.15c3_14.8624.0949.3613.94-3.29-3.57
d1_-0.86-10.638.45-17.23-5.074.31c4_-1.810.0213.9416.58-3.73-0.82
d2_-1.757.54-0.65-4.163.85-11.8c5_3.130.45-3.29-3.7311.023.27
d3_4.610.63-17.630.785.24-28.66c6_4.111.41-3.57-0.823.278.26
99
Crystal Name: catena-((μ2-Phenylsulfido)-dimethyl-gallium)   Chemical Formula: (C8 H11 Ga1 S1)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_00.020.02000c1_16.087.026.3901.30
e2_000000.01c2_7.0214.963.8401.020
e3_0-0.01-0.0100.010c3_6.393.8421.40-1.440
d1_-1.51.11.603.990c4_0004.0500.55
d2_000-1.2604.14c5_1.31.02-1.4401.990
d3_0.22-0.8-0.103.620c6_0000.5502.69
100
Crystal Name: catena-((μ2-Phenylthiolato)-dimethyl-aluminium)   Chemical Formula: (C8 H11 Al1 S1)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_0.030.030.0200.010c1_11.184.84.3601.270
e2_0000.0100.02c2_4.89.072.8600.310
e3_00.01-0.0100.010c3_4.362.8618.780-2.640
d1_0.282.161.3105.560c4_0003.3400.3
d2_0000.44012.58c5_1.270.31-2.6401.90
d3_-2.892.461.05010.230c6_0000.301.5