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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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


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3D View  Crystal Card
e1_-0.45-0.08-0.17-0.090.11-0.17c1_15.3218.2515.97-2.020.88-2.6
e2_-0.03-0.19-0.07-0.07-0.19-0.07c2_18.2534.621.2-1.161.49-4.99
e3_0.4-0.130.23-0.22-0.350.14c3_15.9721.242.731.59-0.02-0.53
d1_-104.395.0331.52-20.32130.78-152.85c4_-2.02-1.161.59-3.21-3.46-0.31
d2_24.5-14.76-4.6230.92-19.04-7.79c5_0.881.49-0.02-3.463.522.19
d3_135.16-26.21-33.8590.46-119.56138.92c6_-2.6-4.99-0.53-0.312.194.54
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


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3D View  Crystal Card
e1_-0.02-0.310.250.27-0.25-0.35c1_19.2314.8514.27-0.22-0.76-0.28
e2_-0.07-0.4-0.080.23-0.17-0.28c2_14.8521.48222.82-1.97-4.28
e3_0-0.070.05-0.13-0.010.02c3_14.272233.44-1.40.7-0.04
d1_-51.02130.27-63.61-131.5185.3395.59c4_-0.222.82-1.42.740.990.83
d2_-33.5398.44-58.42-99.273.4572.11c5_-0.76-1.970.70.993.83-1.95
d3_3.64-13.378.08-22.79-8.5-7.74c6_-0.28-4.28-0.040.83-1.954.9
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


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3D View  Crystal Card
e1_000-0.0200.03c1_13.839.687.8602.140
e2_0.030.06-0.140-0.020c2_9.6817.7613.470-0.020
e3_000-0.060-0.05c3_7.8613.4721.8905.130
d1_000-0.3308.49c4_0008.720-1.75
d2_-7.6132.05-32.64039.230c5_2.14-0.025.1304.220
d3_000-10.30-16.55c6_000-1.7503.86
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


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3D View  Crystal Card
e1_0000.010-0.12c1_-6.44-2.933.3906.020
e2_0.410.020.090-0.030c2_-2.934.710.1507.890
e3_000-0.5500.3c3_3.3910.1511.9701.340
d1_0.01-0.01011.030.0125.4c4_000-12.0905.7
d2_-506.71337.78-107.220-249.20c5_6.027.891.340-2.010
d3_00041.460-8.31c6_0005.70-7.32
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


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3D View  Crystal Card
e1_-0.30.12000.230c1_3719.4119.350-10.280
e2_000-0.100.07c2_19.4150.8617.250-3.260
e3_0.230.010.270-0.020c3_19.3517.2518.150-4.480
d1_-13.083.3514.63015.660c4_00020-1.72
d2_000-59.650-11.73c5_-10.28-3.26-4.48011.280
d3_-1.26-7.1624.1104.930c6_000-1.7202.97
106
Crystal Name: catena-((μ2-Formato-O,O')-thallium(i))   Chemical Formula: (C1 H1 O2 Tl1)n   H-M Space Group: Pna21


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3D View  Crystal Card
e1_0000-0.040c1_16.972.194.69000
e2_000-0.100c2_2.1913.1810.83000
e3_0.02-0.08-0.13000c3_4.6910.83-3.99000
d1_0000-15.240c4_0004.6700
d2_000-21.0100c5_00002.90
d3_1.15-10.835.45000c6_000002.72
107
Crystal Name: catena-((μ2-Cyanoguanidine)-bis(μ2-chloro)-mercury)   Chemical Formula: (C2 H4 Cl2 Hg1 N4)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.72-0.340.02-0.12-0.230.44c1_18.8813.685.75-2.28-2.223.67
e2_-0.010.33-0.0700.03-0.05c2_13.6840.837.564.1-2.731.17
e3_0-0.170.060.05-0.03-0.05c3_5.757.5629.09-0.21-3.541.47
d1_73.55-46.83-11.68100.5-78.2225.35c4_-2.284.1-0.213.320.88-0.96
d2_-15.5618.94-2.08-38.819.04-1.62c5_-2.22-2.73-3.540.883.59-1.93
d3_17.44-16.890.4851.76-30.17-13.24c6_3.671.171.47-0.96-1.937.44
108
Crystal Name: catena((μ5-Hydrogen-galactarato)-aqua-potassium)   Chemical Formula: (C6 H10 K1 O9)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.06-0.30.050.020.28-0.14c1_4.33-3.985.31-0.035.06-2.25
e2_-0.35-0.86-0.10.080.33-0.13c2_-3.98-4.581.54-4.216.69-4.95
e3_0.240.220.070-0.10.04c3_5.311.5413.97-2.881.64-2.1
d1_50.967.48-16.79-2.24-8.83-2.77c4_-0.03-4.21-2.88-1.73-0.131.01
d2_12.81-3.4310.035.72-51.4594.84c5_5.066.691.64-0.13-0.442.61
d3_19.45-9.14-8.128.4210.39-46.72c6_-2.25-4.95-2.11.012.610.38
109
Crystal Name: catena-((μ2-Glutamato-O,O')-trimethyl-tin)   Chemical Formula: (C8 H17 N1 O4 Sn1)n   H-M Space Group: P31


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3D View  Crystal Card
e1_0.03-0.020.01-0.090.02-0.01c1_-3.64-1.89-0.27-0.190.330
e2_00.020.020.010.09-0.03c2_-1.89-3.64-0.270.19-0.330
e3_000.04000c3_-0.27-0.27-2.54000
d1_-28.5527.61-4.8674.99-27.29-7.02c4_-0.190.190-1.430-0.33
d2_-7.984.28-7.28-20.09-75.5652.6c5_0.33-0.3300-1.43-0.19
d3_1.141.14-14.79000c6_000-0.33-0.19-0.87
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


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3D View  Crystal Card
e1_0000.0100c1_82.138.4614.50-10.350
e2_-0.110.02-0.0800.010c2_8.4615.3110.770-2.220
e3_0000.020-0.02c3_14.510.7728.090-2.820
d1_0001.1900.17c4_0005.2800.19
d2_-1.35.18-4.320-1.050c5_-10.35-2.22-2.8204.510
d3_0004.790-6.77c6_0000.1903.31
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


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3D View  Crystal Card
e1_000-0.010-0.02c1_69.772.510.730-7.980
e2_0.1-0.020.070-0.020c2_2.510.516.220-0.490
e3_000-0.0100.02c3_10.736.2222.160-3.010
d1_000-2.040-4.82c4_0004.890-0.09
d2_1.13-4.463.9100.80c5_-7.98-0.49-3.0104.10
d3_000-2.7206.28c6_000-0.0903.77
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


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3D View  Crystal Card
e1_0000.090-0.18c1_38.2418.7923.480-3.760
e2_-0.220-0.1300.110c2_18.7938.2617.380-4.420
e3_000-0.1200.06c3_23.4817.3848.130-6.710
d1_0000.440-10.43c4_00013.010-8.01
d2_-7.274.1004.170c5_-3.76-4.42-6.71023.630
d3_000-9.220-0.59c6_000-8.01017.11
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


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3D View  Crystal Card
e1_-1.64-2.52-2.060-0.170c1_-75.23-108.26-88.5703.510
e2_0000.1200.13c2_-108.26-80.91-87.8404.460
e3_-0.1-0.080.0600.020c3_-88.57-87.84-69.500.240
d1_33.9613.6-31.130-106.740c4_0005.6601.12
d2_000-54.570379.17c5_3.514.460.2403.180
d3_-5.79-7.3915.97022.560c6_0001.1200.5
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


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3D View  Crystal Card
e1_-0.53-0.52-0.670-0.110c1_-59.05-86.81-71.3604.790
e2_0000.1100.11c2_-86.81-52.09-64.9405.840
e3_-0.09-0.050.0600.020c3_-71.36-64.94-50.9701.380
d1_13.2818.76-31.440-74.270c4_0005.4100.93
d2_000-64.690490.67c5_4.795.841.3803.230
d3_-5.12-6.214.32019.190c6_0000.9300.35
115
Crystal Name: catena-[(μ-4-(methoxycarbonyl)benzenethiolato)-copper(i)]   Chemical Formula: (C8 H7 Cu1 O2 S1)n   H-M Space Group: Pn


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3D View  Crystal Card
e1_-0.3-0.28-0.1900.130c1_-192.66-203-222.0301.550
e2_000-0.230-0.19c2_-203-145.91-199.3102.570
e3_0.090.04-0.080-0.030c3_-222.03-199.31-218.990-0.160
d1_-5.21-5.4711.1031.390c4_0008.1701.22
d2_00046.860-501.7c5_1.552.57-0.1604.850
d3_5.974.09-9.40-11.230c6_0001.2200.48
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


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3D View  Crystal Card
e1_0.120.250.21-0.010.070.03c1_-163.88-145.75-161.87.0415.594.93
e2_-0.09-0.050.15-0.14-0.060.02c2_-145.75-128.05-143.779.7614.25.08
e3_0.060.170.21-0.050.030.04c3_-161.8-143.77-157.75.7716.94.81
d1_137.410.41-117.4142.1250.21-100.27c4_7.049.765.77-1.39-0.940.14
d2_4257.86-492.35-3438.24314.835024.84-2214.77c5_15.5914.216.9-0.94-0.22-0.03
d3_1673.24-181.72-1356.2143.682031.07-876.03c6_4.935.084.810.14-0.030.82
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


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3D View  Crystal Card
e1_0.02-0.030.01-0.010.020c1_71.0321.3720.49-5.680.11-2.68
e2_-0.020.0100.01-0.010.01c2_21.3738.7823.71-3.014.82-2.49
e3_0.1-0.060.03-0.010.06-0.02c3_20.4923.7137.18-2.44.7-3.78
d1_0.54-1.730.88-0.442.151.18c4_-5.68-3.01-2.412.62-2.52.63
d2_-0.360.55-0.050.28-0.610.4c5_0.114.824.7-2.515.79-6.16
d3_2.36-4.471.870.515.111.8c6_-2.68-2.49-3.782.63-6.169.64
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


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3D View  Crystal Card
e1_0.130.110.1300.11-0.11c1_-9.57-57.87-61.48-6.96-7.78-1.07
e2_-0.04-0.18-0.010.10.020c2_-57.87-55.77-73.85-7.86-9.690.22
e3_0.080.040.2100.030.03c3_-61.48-73.85-60.49-11.13-5.320.53
d1_1.059.02-14.6-31.9166.43-53.01c4_-6.96-7.86-11.135.97-0.68-2.82
d2_0.65-10.599.125.7-14.2915.84c5_-7.78-9.69-5.32-0.683.722.64
d3_-0.66-7.46.44.59-9.839.65c6_-1.070.220.53-2.822.646.87
119
Crystal Name: catena-((μ3-Orotato-O,O',O'')-aqua-lithium)   Chemical Formula: (C5 H5 Li1 N2 O5)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.180.12-0.04-0.090.11-0.13c1_51.4532.2421.16-2.264.47-26.12
e2_-0.14-0.080.10.14-0.10.13c2_32.2434.9120.556.03-2.69-21.25
e3_0.240.250.30.17-0.09-0.18c3_21.1620.5561.8815.029.12-6.48
d1_0.876.34-5.974.4412.77-0.21c4_-2.266.0315.0215.58-8.14-3.44
d2_4.04-3.93-0.5212.62-1.416.88c5_4.47-2.699.12-8.1416.811.04
d3_2.930.442.755.95-4.39-1.79c6_-26.12-21.25-6.48-3.441.0427.49
120
Crystal Name: catena-((μ3-Orotato-O,O',O'')-aqua-lithium)   Chemical Formula: (C5 H5 Li1 N2 O5)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.380.360.230.030.21-0.38c1_45.6630.5617.10.751.01-24.98
e2_-0.65-0.550.550.21-0.250.12c2_30.5628.6421.999.690.56-21.16
e3_0.050.340.240.21-0.24-0.05c3_17.121.9934.878.958.522.59
d1_-32.0827.5619.05-48.361.81-28.44c4_0.759.698.958.76-3.23-1.55
d2_48.7115.06-173.01157.71167.02148.68c5_1.010.568.52-3.236.353.76
d3_35.28-24.57-32.89100.7345.5814.94c6_-24.98-21.162.59-1.553.7625.82
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


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3D View  Crystal Card
e1_0000.0500.02c1_22.7510.5418.2705.030
e2_0.020.060.2500.090c2_10.5435.2318.8903.70
e3_0000.0700.08c3_18.2718.8992.92029.310
d1_0004.0701.16c4_00012.3603.12
d2_-1.540.891.9502.730c5_5.033.729.31015.30
d3_0003.43010.15c6_0003.1206.78
122
Crystal Name: catena((μ2-Malonohydroxamato)-thallium(i))   Chemical Formula: (C3 H5 N2 O4 Tl1)n   H-M Space Group: Pn


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3D View  Crystal Card
e1_0.160.050.2400.030c1_17.4115.659.470-1.040
e2_0000.040-0.11c2_15.6539.3415.310-2.470
e3_0.190.040.30-0.070c3_9.4715.3132.1304.610
d1_10.05-6.238.240-6.250c4_0007.7601.51
d2_0007.930-12.21c5_-1.04-2.474.6102.410
d3_4.71-21.9835.180-117.380c6_0001.5109.73
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


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3D View  Crystal Card
e1_-0.65-0.59-0.500.110c1_38.974.7713.980-2.510
e2_000-0.8200.47c2_4.7730.557.2800.850
e3_0.380.310.320-0.260c3_13.987.2840.0801.320
d1_-11.77-16.41-5.83012.40c4_0009.9705.29
d2_000-143.480115.72c5_-2.510.851.3208.050
d3_4.529.075.820-33.270c6_0005.29010.66
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


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3D View  Crystal Card
e1_0.270.120.290-0.190c1_31.217.6922.450-11.30
e2_000-0.100.02c2_17.6936.5812.520-1.70
e3_-0.16-0.17-0.2800.110c3_22.4512.5259.820-22.910
d1_7-0.390.550-4.380c4_00014.2200.38
d2_000-6.8501.84c5_-11.3-1.7-22.910220
d3_-0.47-3.23-3.4600.980c6_0000.38013.62
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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3D View  Crystal Card
e1_000-0.0100.08c1_46.213.9633.860-21.430
e2_0.110.020.0500.040c2_13.9624.2513.570-3.550
e3_0000.0400.02c3_33.8613.5789.870-16.460
d1_0000.86032.6c4_0002.860-0.31
d2_5.61-1.47-0.3505.590c5_-21.43-3.55-16.46026.810
d3_00016.1909.01c6_000-0.3102.37