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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
126
Crystal Name: catena-((μ4-Trihydrogen L-tartrato)-lithium)   Chemical Formula: (C4 H5 Li1 O6)n   H-M Space Group: P21


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e1_000-0.020-0.13c1_41.5121.4325.240-4.720
e2_-0.07-0.02-0.0400.020c2_21.4335.217.310-5.190
e3_000-0.0300.12c3_25.2417.3176.85019.680
d1_000-8.840-20.07c4_00010.380-3.59
d2_-1.990.96-0.2900.950c5_-4.72-5.1919.68026.20
d3_0003.07016.27c6_000-3.5907.99
127
Crystal Name: catena-((μ3-1-Hydroxyethane-1,1-diphosphonato)-(μ2-aqua)-aqua-barium)   Chemical Formula: (C2 H10 Ba1 O9 P2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.0500.01c1_7.425.561.650-2.720
e2_0.03-0.130.2100.080c2_5.5619.1613.180-1.520
e3_000-0.0700.04c3_1.6513.1821.860-1.230
d1_00025.55017.67c4_0003.970-2.71
d2_40.16-36.0630.63042.530c5_-2.72-1.52-1.2304.150
d3_000-18.890-2.52c6_000-2.7104.75
128
Crystal Name: catena-[(μ-tetrazol-1-oxide)-(μ-aqua)-sodium]   Chemical Formula: (C1 H3 N4 Na1 O2)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.060.130.060.020-0.03c1_40.4817.5812.383.48-2.16-3.19
e2_-0.03-0.25-0.28-0.01-0.020.04c2_17.5849.726.5910.05-2.31-4.09
e3_-0.02-0.030.11-0.340.10.08c3_12.3826.5966.9213.06-7.75-2.09
d1_0.382.370.16-0.761.35-3.26c4_3.4810.0513.0616.82-5.32-3.88
d2_2.12-4.15-4.263.8-7.055.61c5_-2.16-2.31-7.75-5.326.141.46
d3_-0.881.496.33-24.912.74-0.37c6_-3.19-4.09-2.09-3.881.468.27
129
Crystal Name: catena-((2-Aminoquinoline-N)-(μ2-iodo)-copper(i))   Chemical Formula: (C9 H8 Cu1 I1 N2)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.070-0.04c1_-66.26-66.02-80.830-4.760
e2_0.01-0.14-0.0300.010c2_-66.02-41.34-67.840-2.160
e3_000-0.2700.31c3_-80.83-67.84-61.130-4.620
d1_00052.4609.77c4_0001.620-1.95
d2_5.36-7.411.106.830c5_-4.76-2.16-4.6203.520
d3_000-173.60-5.22c6_000-1.9506.25
130
Crystal Name: catena-[(μ-2,1,3-benzothiadiazole)-bis(μ-iodo)-di-copper(i)]   Chemical Formula: (C6 H4 Cu2 I2 N2 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0100.01c1_-59.07-99.51-80.740-1.850
e2_0.010.010.01000c2_-99.51-88.38-91.860-0.40
e3_000000c3_-80.74-91.86-70.120-1.410
d1_000-17.72060.92c4_0005.301.36
d2_0.12-0.03-0.190-0.150c5_-1.85-0.4-1.4105.360
d3_0004.740-16.39c6_0001.3600.54
131
Crystal Name: catena-((μ-acetato)-(μ-formato)-tetra-aqua-bis(nitrato)-di-calcium)   Chemical Formula: (C3 H12 Ca2 N2 O14)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.12-0.29-0.70.63-0.190.27c1_3.615.945.440.212.280.14
e2_0.030.110.2-0.160.06-0.18c2_5.9410.458.12-2.18-1.341.24
e3_-0.020.070-0.04-0.010c3_5.448.1217.4-1.18-3.830.53
d1_-266.09197.33-36.52-359.9432.88-979.47c4_0.21-2.18-1.180.942.71-1.35
d2_297.24-229.5720.8289.4543.75664.58c5_2.28-1.34-3.832.71-0.92-1.58
d3_88.73-62.35-2.21-18.8511.57153.83c6_0.141.240.53-1.35-1.580.36
132
Crystal Name: catena-[(μ-thiocyanato)-isoquinoline-di-copper]   Chemical Formula: (C10 H7 Cu1 N2 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.080-0.13c1_-226.16-237.54-262.4504.70
e2_0.010.04-0.050-0.030c2_-237.54-224.39-252.0906.340
e3_0000.0300.02c3_-262.45-252.09-235.8805.610
d1_000-34.090-20.16c4_0003.170-1.51
d2_-1.934.19-2.420-13.250c5_4.76.345.6102.790
d3_0009.9303.66c6_000-1.5108.81
133
Crystal Name: catena-((μ2-L-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_0000.010-0.07c1_44.2913.0831.090-21.230
e2_-0.1-0.02-0.060-0.040c2_13.0821.8911.270-3.320
e3_000-0.040-0.01c3_31.0911.2785.910-16.340
d1_000-2.660-35.23c4_0002.820-0.48
d2_-5.451.70.040-5.340c5_-21.23-3.32-16.34027.390
d3_000-15.960-9.38c6_000-0.4802.09
134
Crystal Name: catena-((μ3-1H-imidazole-4,5-dicarboxylato)-aqua-magnesium)   Chemical Formula: (C5 H4 Mg1 N2 O5)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.060-0.1c1_104.1332.4226.260-7.980
e2_-0.02-0.080.030-0.040c2_32.4245.4633.270-5.80
e3_000-0.020-0.02c3_26.2633.2744.050-4.880
d1_0003.420-5.03c4_00017.890-0.38
d2_0.17-5.54.60-2.240c5_-7.98-5.8-4.88019.350
d3_000-1.150-1.21c6_000-0.38019.11
135
Crystal Name: catena-((μ2-Valinium)-trifluoro-antimony(iii))   Chemical Formula: (C5 H11 F3 N1 O2 Sb1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.0100.01c1_41.7911.1110.670-2.890
e2_-0.41-0.28-0.080-0.110c2_11.1125.897.780-1.740
e3_0000.010-0.02c3_10.677.7811.510-0.780
d1_000-1.8100.51c4_0004.860-0.06
d2_-10.22-9.77.970-15.220c5_-2.89-1.74-0.7809.960
d3_0001.480-1.87c6_000-0.06011.16
136
Crystal Name: catena-((μ2-3,7-Dihydro-1H-purine-2,6-dione-N,O)-diaqua-lithium(i))   Chemical Formula: (C5 H7 Li1 N4 O4)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.08-0.210.070.03-0.180.01c1_62.0529.0535.89-4.61-28.766.12
e2_0.080.080.06-0.05-0.020.02c2_29.05100.8815.54-1.91-4.083.09
e3_-0.21-0.03-0.040.020.10.02c3_35.8915.5429.89-1.68-16.321.08
d1_-4.48-1.894.249.87-8.997.45c4_-4.61-1.91-1.689.521.59-9.6
d2_0.930.370.97-8.991.17-4.7c5_-28.76-4.08-16.321.5927.5-2.04
d3_-10.780.9510.629.09-1.0110.14c6_6.123.091.08-9.6-2.0415.74
137
Crystal Name: catena-[(μ-isothiocyanato)-(pyridin-2-amine)-silver]   Chemical Formula: (C6 H6 Ag1 N3 S1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.020-0.01c1_35.0512.8713.0802.060
e2_0.120.050.0700.080c2_12.8722.5711.2100.510
e3_0000.0200.03c3_13.0811.2121.9203.990
d1_0003.090-0.4c4_0004.880-1.45
d2_2.572.18-3.64022.230c5_2.060.513.9903.920
d3_0005.706.75c6_000-1.4505.34
138
Crystal Name: catena-((μ2-1-(Carboxylatomethyl)-3-methylimidazolium-O,O')-dichlorido-zinc(ii))   Chemical Formula: (C6 H8 Cl2 N2 O2 Zn1)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_-0.090.040.070-0.090c1_33.139.2717.710-4.220
e2_000-0.0800.09c2_9.2720.938.7200.560
e3_-0.02-0.12-0.2200.010c3_17.718.7225.820-5.510
d1_-7.083.454.840-7.340c4_0001.660-0.81
d2_000-42.31010.47c5_-4.220.56-5.51012.380
d3_6.39-3.45-12.040-2.170c6_000-0.8105.65
139
Crystal Name: catena-(Ammonium (μ3-L-(+)-dihydrogen tartratoborato)-diaqua-strontium dihydrate)   Chemical Formula: (C4 H8 B1 O10 Sr1 1-)n,n(H4 N1 1+),2n(H2 O1)   H-M Space Group: P1


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3D View  Crystal Card
e1_0.15-0.060.05-0.050.050.22c1_50.589.185.522.46-0.46-6.17
e2_0.050.48-0.010.040.05-0.1c2_9.189.648.91.9-2.7411.05
e3_-0.070.020.150.09-0.050.13c3_5.528.911.493.011.17-4.1
d1_1.813.71-7.47-15.1527.89-3.33c4_2.461.93.012.79-0.74-0.9
d2_4.87-14.3619.783.89-19.5230.77c5_-0.46-2.741.17-0.743.332.03
d3_-5.1511.19-4.736.336.74-4.24c6_-6.1711.05-4.1-0.92.036.9
140
Crystal Name: catena-[(μ-L-prolinato)-aqua-chloro-copper(ii)]   Chemical Formula: (C5 H10 Cl1 Cu1 N1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.8701.6c1_37.388.7816.4407.070
e2_0.320.630.3600.080c2_8.7837.7516.240-2.790
e3_0000.0301.37c3_16.4416.2430.8304.030
d1_00069.5096.86c4_000-51.8028.17
d2_2.7816.70.2308.860c5_7.07-2.794.03011.560
d3_00064.41-0.01119.61c6_00028.170-3.71
141
Crystal Name: catena-(Aqua-chloro-L-prolinato-copper(ii))   Chemical Formula: (C5 H10 Cl1 Cu1 N1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.010-0.09c1_-105.81-113.82-124.080-11.710
e2_-0.08-0.170.1300.030c2_-113.82-108.15-139.40-10.110
e3_0000.0100.02c3_-124.08-139.4-113.620-7.910
d1_00030-9.72c4_0003.5500.15
d2_-2.1-3.845.7801.780c5_-11.71-10.11-7.9105.580
d3_0002.601.82c6_0000.1509.42
142
Crystal Name: catena-(Aqua-(μ3-hydrogen (+)-tartrato)-silver(i))   Chemical Formula: (C4 H7 Ag1 O7)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.120-0.2c1_33.8517.2527.310-4.880
e2_-0.290.19-0.200.010c2_17.2519.7215.410-0.860
e3_000-0.2500.01c3_27.3115.4170.620-16.530
d1_000120.840-588.27c4_0005.5901.35
d2_-24.2632.54-2.430-7.720c5_-4.88-0.86-16.53015.110
d3_000-106.410256.33c6_0001.3500.61
143
Crystal Name: catena((μ3-L-(+)-tartrato)-aqua-dioxo-uranium)   Chemical Formula: (C4 H6 O9 U1)n   H-M Space Group: P21


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3D View  Crystal Card
e1_0000.120-0.05c1_18.0619.8319.270-1.460
e2_-0.65-0.410.710-0.070c2_19.8327.1544.5700.830
e3_000000.3c3_19.2744.5775.530-11.520
d1_0006.40-4.72c4_00018.960-0.52
d2_-83.3234.996.920-19.930c5_-1.460.83-11.5207.170
d3_0000.94030.95c6_000-0.5209.71
144
Crystal Name: catena-((μ2-Fluoro)-n-butyl-fluoro-(2-(dimethylaminomethyl)phenyl)-tin(iv))   Chemical Formula: (C13 H21 F2 N1 Sn1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_0.09-0.040.050.02-0.01-0.02c1_14.671.4142.04-20.88
e2_0.02-0.210.020.03-0.010.01c2_1.4115.985.751.76-0.251.95
e3_0.01-0.010.08-0.060.030.02c3_45.7512.032.43-2.61-1.19
d1_1.6210.01-28.5921.7-84.83-48.61c4_2.041.762.434.490.6-0.46
d2_-30.5222.19-484.38262.85-1158.08-858.75c5_-2-0.25-2.610.60.570.9
d3_-76.34516.68-1076.42562.07-2599.54-1841.07c6_0.881.95-1.19-0.460.9-0.22
145
Crystal Name: catena-[(μ-L-prolinato)-aqua-chloro-copper(ii)]   Chemical Formula: (C5 H10 Cl1 Cu1 N1 O3)n   H-M Space Group: P21


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3D View  Crystal Card
e1_000-0.460-0.11c1_37.588.0615.4506.120
e2_0.670.920.710-0.050c2_8.0637.01150-3.840
e3_000-0.200.35c3_15.451529.503.160
d1_000-0.930-26.85c4_000-39.29018.57
d2_11.0217.649.890-6.590c5_6.12-3.843.16011.880
d3_00015.18021.3c6_00018.5703.33
146
Crystal Name: catena-((μ2-4,4'-Bipyrazolyl)-silver(i) tetrafluoroborate)   Chemical Formula: (C6 H6 Ag1 N4 1+)n,n(B1 F4 1-)   H-M Space Group: Pc


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3D View  Crystal Card
e1_-0.110-0.1300.050c1_47.5213.9429.160-28.680
e2_000-0.0400.05c2_13.9425.6811.760-7.630
e3_-0.050.11-0.0500.050c3_29.1611.7624.060-16.650
d1_2.383.18-11.30-2.040c4_0001.410-0.47
d2_000-21.12026.35c5_-28.68-7.63-16.65022.550
d3_3.226.9-6.9303.550c6_000-0.4701.61
147
Crystal Name: catena-(Diaqua-bis(L-dihydro-orotato)-zinc(ii))   Chemical Formula: (C10 H14 N4 O10 Zn1)n   H-M Space Group: P1


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3D View  Crystal Card
e1_-0.47-0.14-0.1-0.31-0.350.08c1_43.5527.9423.45-15.24-12.0119.39
e2_0.530.20.060.590.51-0.04c2_27.9443.6827.18-19.81-15.6617.89
e3_0.860.320.041.10.870.02c3_23.4527.1875.15-26.03-5.7314.5
d1_-24.37-20.21-0.1-22.12-49.8311.39c4_-15.24-19.81-26.0321.679.63-11.35
d2_25.6933.232.9847.9267.75-2.35c5_-12.01-15.66-5.739.6312.95-8.63
d3_39.4956.676.9692.85111.367.36c6_19.3917.8914.5-11.35-8.6320.65
148
Crystal Name: catena-((μ2-chloro)-(μ2-pyrazine)-copper(i))   Chemical Formula: (C4 H4 Cl1 Cu1 N2)n   H-M Space Group: Pc


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3D View  Crystal Card
e1_0.040.010.01000c1_-145.21-174.37-192.3605.690
e2_000-0.0100c2_-174.37-162.98-191.9304.50
e3_0.010.020.01000c3_-192.36-191.93-197.1303.370
d1_0.94-0.44-0.550-1.010c4_0005.940-2.4
d2_000-1.680-1.12c5_5.694.53.3704.120
d3_-0.160.29-0.1701.130c6_000-2.403.33
149
Crystal Name: catena-(bis(μ-chloro)-(μ-4-cyanopyridine)-iron(ii))   Chemical Formula: (C6 H4 Cl2 Fe1 N2)n   H-M Space Group: Pm


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3D View  Crystal Card
e1_0.170.160.3100.290c1_57.938.5883.14053.40
e2_000-0.040-0.03c2_8.5879.116.2602.030
e3_0.210.190.400.390c3_83.146.26118.66091.870
d1_-1.862.06-0.0905.010c4_0001.2500.01
d2_000-29.380-7.23c5_53.42.0391.87078.730
d3_-2.682.56-0.707.470c6_0000.0103.54
150
Crystal Name: catena-(bis(μ-chloro)-bis(4-cyanopyridine)-cobalt(ii))   Chemical Formula: (C6 H4 Cl2 Co1 N2)n   H-M Space Group: Pm


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3D View  Crystal Card
e1_-0.170.050.020-0.050c1_59.099.4583.5052.350
e2_000-0.060-0.07c2_9.4545.8712.3800.820
e3_0.03-0.03-0.1300.020c3_83.512.38121.55085.250
d1_234.8913.19-230.12096.340c4_000-0.7503.17
d2_000-12.270-23.36c5_52.350.8285.25075.350
d3_-194.8-9.5186.420-75.140c6_0003.1701.25