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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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.
Predicted Dielectric Constant: ε ≤ 5
Predicted Dielectric Constant: ε > 5
ID Crystal Image 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


HD View  3D View  Crystal Details
MINQAC		 e1_ 0 0 0 -0.08 0 0.04 c1_ 35.61 8.58 11.52 0 -3.46 0
e2_ 0.01 0.08 0.03 0 -0.04 0 c2_ 8.58 62.84 22.62 0 0.5 0
e3_ 0 0 0 0.08 0 -0.02 c3_ 11.52 22.62 44.19 0 -9.34 0
d1_ 0 0 0 -2.22 0 4.12 c4_ 0 0 0 21.17 0 -7.84
d2_ -0.38 2.46 -2.74 0 -10.22 0 c5_ -3.46 0.5 -9.34 0 6.55 0
d3_ 0 0 0 4.69 0 2.24 c6_ 0 0 0 -7.84 0 6.14
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


HD View  3D View  Crystal Details
MIPFOK		 e1_ 0.01 0.02 0.05 -0.01 0.02 0.04 c1_ 22.54 12.26 17.88 -4.31 5.63 -1.27
e2_ 0.09 0 0.16 -0.07 0.14 -0.03 c2_ 12.26 25.79 9.43 -0.17 0.66 -1.8
e3_ 0.1 0.12 0.27 -0.05 0.12 0.02 c3_ 17.88 9.43 26.86 -2.62 11.22 -1.85
d1_ -4.15 3.12 2.06 -5.79 4.56 17.15 c4_ -4.31 -0.17 -2.62 8.09 -3.34 2.3
d2_ -1.68 -0.43 3.35 -6.2 8.45 4.09 c5_ 5.63 0.66 11.22 -3.34 11.99 -3.12
d3_ -14.27 6.4 16.57 -12.75 1.65 16.71 c6_ -1.27 -1.8 -1.85 2.3 -3.12 4.4
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


HD View  3D View  Crystal Details
MOFTIL01		 e1_ -0.1 0.16 0.06 0 -0.05 0 c1_ 32.73 23.44 20.56 0 -6.53 0
e2_ 0 0 0 -0.01 0 0.1 c2_ 23.44 47.77 29.99 0 -11.88 0
e3_ 0 0.09 -0.06 0 0.04 0 c3_ 20.56 29.99 50.8 0 -12.44 0
d1_ -8.44 6.95 -0.11 0 -2.36 0 c4_ 0 0 0 16.57 0 -10.7
d2_ 0 0 0 4.5 0 8.11 c5_ -6.53 -11.88 -12.44 0 8.56 0
d3_ -1.09 6.07 -2.17 0 9.01 0 c6_ 0 0 0 -10.7 0 18.86
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


HD View  3D View  Crystal Details
MOFTIL		 e1_ -0.1 0.16 0.06 0 -0.05 0 c1_ 32.62 22.32 20.35 0 -6.33 0
e2_ 0 0 0 -0.01 0 0.1 c2_ 22.32 47.23 29.06 0 -11.78 0
e3_ 0 0.09 -0.06 0 0.04 0 c3_ 20.35 29.06 50.15 0 -12.32 0
d1_ -8.18 6.59 0.06 0 -2.58 0 c4_ 0 0 0 16.26 0 -9.89
d2_ 0 0 0 4.23 0 8.28 c5_ -6.33 -11.78 -12.32 0 8.66 0
d3_ -0.86 5.82 -2.08 0 8.67 0 c6_ 0 0 0 -9.89 0 17.67
80
Crystal Name: catena(Dimethyl-thallium(iii) L-phenylalaninate)     Chemical Formula: (C11 H16 N1 O2 Tl1)n     H-M Space Group: P1


HD View  3D View  Crystal Details
MTLPAL		 e1_ -0.16 -0.12 -0.1 -0.16 -0.18 -0.06 c1_ 33.37 16.84 27.07 -2.64 9.83 8.68
e2_ 0.33 -0.16 0.11 -0.03 0.13 0.12 c2_ 16.84 45.84 24.92 -21.3 -7.03 11.86
e3_ -0.21 -0.15 -0.02 0.03 -0.14 -0.11 c3_ 27.07 24.92 93.43 -11.13 13.03 -0.93
d1_ 2.64 -12.67 1.02 -15.75 -9.82 -1.19 c4_ -2.64 -21.3 -11.13 22.14 7.29 -3.51
d2_ 16.52 -19.29 -0.15 -16.17 -1.05 8.31 c5_ 9.83 -7.03 13.03 7.29 20.29 -3.52
d3_ -3.2 -3.41 3.21 2.07 -9.88 -3.85 c6_ 8.68 11.86 -0.93 -3.51 -3.52 17.01
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


HD View  3D View  Crystal Details
MUBHAS		 e1_ 0 0 0 -0.02 0 0.02 c1_ 9.29 11.9 10.15 0 5.12 0
e2_ -2.56 -1.15 -0.02 0 0.75 0 c2_ 11.9 8.7 12.1 0 2.53 0
e3_ 0 0 0 -0.02 0 -0.95 c3_ 10.15 12.1 30.72 0 1.74 0
d1_ 0 0 0 -3.56 0 4.88 c4_ 0 0 0 6.31 0 -0.22
d2_ 64.34 -631.31 201.03 0 452.43 0 c5_ 5.12 2.53 1.74 0 3.68 0
d3_ 0 0 0 -9.12 0 -195.35 c6_ 0 0 0 -0.22 0 4.87
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


HD View  3D View  Crystal Details
NAHSQU01		 e1_ 0.35 0.09 0.55 0 0.2 0 c1_ 30.22 5.43 22.33 0 13.61 0
e2_ 0 0 0 0.11 0 0.02 c2_ 5.43 78.03 18.02 0 5.71 0
e3_ -0.01 0.04 0.66 0 0.58 0 c3_ 22.33 18.02 62.18 0 29.2 0
d1_ 8.49 -1.19 11.06 0 -10.5 0 c4_ 0 0 0 16.09 0 6.41
d2_ 0 0 0 9.79 0 -7.2 c5_ 13.61 5.71 29.2 0 22.34 0
d3_ -16.31 -0.93 -0.27 0 36.34 0 c6_ 0 0 0 6.41 0 6.38
83
Crystal Name: catena-[(μ-hydrogen squarato)-(μ-aqua)-sodium]     Chemical Formula: (C4 H3 Na1 O5)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
NAHSQU02		 e1_ 0.33 0.08 0.55 0 0.22 0 c1_ 30.72 4.26 20.4 0 11.44 0
e2_ 0 0 0 0.1 0 0.02 c2_ 4.26 77.4 16.14 0 4.27 0
e3_ 0.03 0.05 0.7 0 0.56 0 c3_ 20.4 16.14 60.51 0 27.71 0
d1_ 6.38 -1.04 9.51 0 -5 0 c4_ 0 0 0 16.38 0 6.04
d2_ 0 0 0 7.77 0 -4.34 c5_ 11.44 4.27 27.71 0 22.98 0
d3_ -10.86 -0.97 3.71 0 25.66 0 c6_ 0 0 0 6.04 0 6.29
84
Crystal Name: catena((μ3-Squarato)-tetra-aqua-lead(ii))     Chemical Formula: (C4 H8 O8 Pb1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
NEFWEA		 e1_ 0 0 0 0 0 0.11 c1_ 5.12 7.28 7.5 0 2.19 0
e2_ -0.29 0.12 -0.74 0 0.14 0 c2_ 7.28 24.35 12.13 0 0.13 0
e3_ 0 0 0 -0.25 0 0.14 c3_ 7.5 12.13 53.99 0 -1.43 0
d1_ 0.01 0 0 1.3 0 46.83 c4_ 0 0 0 15.59 0 -0.39
d2_ -182.79 58.62 1 0 97.85 0 c5_ 2.19 0.13 -1.43 0 5.42 0
d3_ 0 0 0 -14.6 0 56.57 c6_ 0 0 0 -0.39 0 2.3
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


HD View  3D View  Crystal Details
NUJZUQ		 e1_ -0.02 -0.03 0.09 0.01 0.02 -0.06 c1_ 18.2 16.07 16.43 0.99 -0.03 3.79
e2_ -0.02 -0.04 0.02 -0.02 -0.05 -0.02 c2_ 16.07 15.74 15.18 2.3 1.26 5.1
e3_ 0 -0.04 -0.04 -0.04 0.03 0 c3_ 16.43 15.18 57.05 10.97 -6.7 -1.15
d1_ -7.42 8.76 3.19 -4.56 11.31 -18.95 c4_ 0.99 2.3 10.97 6.17 -0.3 0.11
d2_ 19.01 -28.46 2.08 0.79 -3.66 13.62 c5_ -0.03 1.26 -6.7 -0.3 4.85 1.48
d3_ 112.22 -158.84 14.4 9.98 48.06 70.02 c6_ 3.79 5.1 -1.15 0.11 1.48 4.65
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


HD View  3D View  Crystal Details
OBERUL		 e1_ 0.09 0.15 -0.03 0 0.04 -0.08 c1_ 32.66 26.86 23.7 1.08 3.59 -9.5
e2_ 0.06 -0.01 -0.02 0.09 -0.04 -0.05 c2_ 26.86 63.66 21.15 3.57 4.87 -5.34
e3_ 0.09 0.07 -0.01 -0.01 -0.01 -0.08 c3_ 23.7 21.15 29.65 -0.46 2.65 -3.35
d1_ 5.86 2.19 -7.97 -3.76 3.92 -2.35 c4_ 1.08 3.57 -0.46 2.51 0.52 2.65
d2_ -8.28 -4.86 8.74 71.46 -4.43 -20.13 c5_ 3.59 4.87 2.65 0.52 7.58 0.55
d3_ 8.81 0.91 -7.97 -12.44 -1.95 0.9 c6_ -9.5 -5.34 -3.35 2.65 0.55 15.43
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


HD View  3D View  Crystal Details
OBOYOW		 e1_ 0.01 0.03 -0.01 0.01 -0.01 -0.02 c1_ -64.54 -55.2 -64.32 3.49 -2.17 5.6
e2_ -0.02 -0.02 -0.02 0.03 -0.02 0.02 c2_ -55.2 -11.09 -54.06 5.07 0.12 12.51
e3_ 0 0.01 0.05 -0.04 -0.02 -0.03 c3_ -64.32 -54.06 -24.8 -3.68 -14.28 10.43
d1_ -1.34 1.43 -0.02 4.09 -2.56 -4.22 c4_ 3.49 5.07 -3.68 5.43 3.37 2.18
d2_ 0.48 -0.25 0.53 8.42 -3.62 -0.91 c5_ -2.17 0.12 -14.28 3.37 10.78 -1.27
d3_ -1.2 0.82 -0.05 -7.86 0.37 -1.06 c6_ 5.6 12.51 10.43 2.18 -1.27 10.14
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


HD View  3D View  Crystal Details
OFIZAF		 e1_ -0.25 0.11 0.03 0 0.07 0 c1_ 7.4 -25.91 -7.23 0 -8.74 0
e2_ 0 0 0 -0.06 0 0.02 c2_ -25.91 57.75 -0.97 0 -12.85 0
e3_ 0.11 -0.19 -0.05 0 -0.01 0 c3_ -7.23 -0.97 21.09 0 -11.97 0
d1_ -5.45 2.18 6.25 0 11.97 0 c4_ 0 0 0 12.35 0 -5.19
d2_ 0 0 0 -4.45 0 0.14 c5_ -8.74 -12.85 -11.97 0 10.8 0
d3_ 4.35 -1.83 -1.91 0 -1.73 0 c6_ 0 0 0 -5.19 0 3.51
89
Crystal Name: catena-((μ-2-hydroxypropanoato)-lithium)     Chemical Formula: (C3 H5 Li1 O3)n     H-M Space Group: P21


HD View  3D View  Crystal Details
OFOJOL		 e1_ 0 0 0 -0.04 0 -0.01 c1_ 16.21 11.29 9.68 0 3.83 0
e2_ 0.02 0.08 0 0 -0.05 0 c2_ 11.29 58.92 7.46 0 1.93 0
e3_ 0 0 0 -0.03 0 0.02 c3_ 9.68 7.46 15.51 0 3.45 0
d1_ 0 0 0 -5.66 0 -1.95 c4_ 0 0 0 7.61 0 -3.2
d2_ 3.11 1.23 0.27 0 -13.46 0 c5_ 3.83 1.93 3.45 0 4.58 0
d3_ 0 0 0 -3.49 0 0.62 c6_ 0 0 0 -3.2 0 14.55
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


HD View  3D View  Crystal Details
OHUGED		 e1_ 0.75 -2.3 -0.79 -0.78 1.02 -0.53 c1_ -435.18 -520.37 -360.86 -10.22 140.11 -13.04
e2_ 0.39 -8.06 -1.12 2.6 2.86 0.7 c2_ -520.37 -1015.08 -274.2 9.79 330.6 7.1
e3_ -2.06 7.46 0.32 3.72 -3.27 2.26 c3_ -360.86 -274.2 -300.39 -14.88 73.37 -20.79
d1_ 78.38 8.77 -69.9 -164.43 90.06 7.6 c4_ -10.22 9.79 -14.88 4.3 -4.6 2.79
d2_ 81.29 34.81 -124.93 331.62 95.15 87.47 c5_ 140.11 330.6 73.37 -4.6 -93.81 -4.81
d3_ -184.61 -13.12 144.88 730.75 -209.9 4.97 c6_ -13.04 7.1 -20.79 2.79 -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


HD View  3D View  Crystal Details
OHUVUK		 e1_ 0 0 0 0.01 0 -0.02 c1_ 19.98 6.8 13.64 0.07 -1.86 -0.31
e2_ 0 -0.04 0.01 0 0.02 0 c2_ 6.8 9.67 1.71 0.15 -2.44 -0.38
e3_ 0 0 0 -0.02 0 0 c3_ 13.64 1.71 22.84 0.55 2.91 -1.07
d1_ 0.35 -0.26 -0.59 8.2 0.38 -2.63 c4_ 0.07 0.15 0.55 0.66 -0.11 -1.09
d2_ 2.77 -5.67 -1.26 2.15 1.96 -0.11 c5_ -1.86 -2.44 2.91 -0.11 7.88 0.07
d3_ -1.23 0.51 1.34 -44.43 -1.13 -12.35 c6_ -0.31 -0.38 -1.07 -1.09 0.07 3.89
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


HD View  3D View  Crystal Details
OTUPUQ		 e1_ 0.06 0.1 0.02 0 -0.02 -0.16 c1_ 31.5 26.51 10.76 1.02 -1.17 -8.5
e2_ 0.01 -0.04 -0.01 0.01 -0.03 -0.02 c2_ 26.51 34.72 10.7 -0.57 -0.76 -11.03
e3_ -0.01 0.03 -0.02 -0.04 0.04 -0.11 c3_ 10.76 10.7 17.53 -1.58 0.02 0.77
d1_ -348.12 1720.75 -757.61 2754.22 -3619.41 3941.11 c4_ 1.02 -0.57 -1.58 2.84 -0.73 -2.62
d2_ 15.47 -65.34 27.2 -98.9 119.43 -141.74 c5_ -1.17 -0.76 0.02 -0.73 2.68 3.2
d3_ -459.68 2281.95 -1009.12 3649.27 -4789.06 5236.29 c6_ -8.5 -11.03 0.77 -2.62 3.2 8.94
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


HD View  3D View  Crystal Details
PATZAO		 e1_ -0.01 0 0.01 0 0.01 0 c1_ -15.28 -15.53 -31.15 15.38 -7.75 8.76
e2_ 0 0 0 0 -0.01 0 c2_ -15.53 -5.83 -22.26 20.9 -10.26 7.21
e3_ 0 0 0 0 0.01 0 c3_ -31.15 -22.26 -24.68 28.47 -13.98 -1.78
d1_ -0.48 -0.8 1.08 1.36 2.62 0.84 c4_ 15.38 20.9 28.47 12.92 -6.55 -6.48
d2_ -0.59 0.79 -0.27 -1.08 -1.53 0.02 c5_ -7.75 -10.26 -13.98 -6.55 8.44 2.25
d3_ 0.22 -0.61 0.43 1.03 1.62 0.34 c6_ 8.76 7.21 -1.78 -6.48 2.25 12.24
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


HD View  3D View  Crystal Details
PEDSUN		 e1_ 0.13 0.25 -0.09 0.09 -0.11 -0.1 c1_ 11.8 1.85 -7.22 0.44 -1.03 -5.42
e2_ -0.16 -0.3 -0.25 0 0.07 0.11 c2_ 1.85 20.54 -6.81 -1.98 -0.31 2.91
e3_ 0.03 0.09 -0.02 0.04 -0.04 -0.03 c3_ -7.22 -6.81 5.46 -3.42 1.24 -4.84
d1_ -10.39 28.2 -9.27 95.98 146.93 -45.52 c4_ 0.44 -1.98 -3.42 4.18 -1.79 0.39
d2_ 36.24 -32.41 31.77 -93.94 -217.73 89.82 c5_ -1.03 -0.31 1.24 -1.79 0.32 -0.47
d3_ -5.6 10.67 -2.71 36.42 52.67 -18.08 c6_ -5.42 2.91 -4.84 0.39 -0.47 5.46
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


HD View  3D View  Crystal Details
PEGXUU		 e1_ 0 0 0 0 0 0 c1_ 41.47 12.74 8.78 0 -0.72 0
e2_ 0.08 -0.13 0.1 0 -0.03 0 c2_ 12.74 19.77 11.94 0 -0.6 0
e3_ 0 0 0 -0.05 0 0.01 c3_ 8.78 11.94 21.3 0 -0.06 0
d1_ 0 0 0 -0.8 0 0 c4_ 0 0 0 5.88 0 1.24
d2_ 4.43 -16.94 12.12 0 -6.97 0 c5_ -0.72 -0.6 -0.06 0 5.37 0
d3_ 0 0 0 -9.34 0 1.68 c6_ 0 0 0 1.24 0 9.91
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


HD View  3D View  Crystal Details
PIJHUN		 e1_ -0.08 -0.05 -0.13 0.01 0.04 0.06 c1_ 26.5 24.74 13.6 2 -10.01 -2.59
e2_ 0.04 -0.07 0.03 -0.03 0 -0.06 c2_ 24.74 25.73 11.01 0.55 0.53 -2.57
e3_ 0.1 0.04 -0.01 -0.08 -0.03 0.03 c3_ 13.6 11.01 19.34 1.47 -8.91 -0.13
d1_ 5.33 -2.8 -8.05 3.92 2.19 9.55 c4_ 2 0.55 1.47 4.29 -1.05 -0.19
d2_ -4.85 2.33 -1.68 -7.03 -12.29 -7.66 c5_ -10.01 0.53 -8.91 -1.05 5.05 1.19
d3_ 8.21 -1.47 -8.48 -21.91 -9.93 7.4 c6_ -2.59 -2.57 -0.13 -0.19 1.19 6.82
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


HD View  3D View  Crystal Details
PIJJAV		 e1_ 0.29 -0.58 0.43 -0.22 0.15 -0.37 c1_ 73.39 27 5.03 3.05 -3.26 12.86
e2_ -1.36 -0.07 -0.45 0.14 -0.1 0.04 c2_ 27 35.31 25.64 -1.92 5.32 1.46
e3_ 0.64 -0.23 0.43 -0.12 0.31 -0.37 c3_ 5.03 25.64 29.31 2.57 -2.9 3.72
d1_ -45.35 81.29 -73.37 15.12 -89.94 113.18 c4_ 3.05 -1.92 2.57 6.63 -0.53 1.05
d2_ 18.48 -58.67 50.8 -4.02 61.45 -91.02 c5_ -3.26 5.32 -2.9 -0.53 8.35 1.02
d3_ -39.89 92.43 -80.97 38.47 -73.37 86.93 c6_ 12.86 1.46 3.72 1.05 1.02 3.91
98
Crystal Name: catena-((μ5-(1S)-D-Galactit-1-ylsulfonato)-potassium)     Chemical Formula: (C6 H13 K1 O9 S1)n     H-M Space Group: P1


HD View  3D View  Crystal Details
QACCOO		 e1_ -0.07 -0.25 -0.09 -0.15 -0.01 -0.02 c1_ 41.7 17.76 14.86 -1.81 3.13 4.11
e2_ 0.02 0.25 0.09 -0.08 0.02 -0.08 c2_ 17.76 41.13 24.09 0.02 0.45 1.41
e3_ -0.04 0.06 -0.03 0.26 -0.07 -0.15 c3_ 14.86 24.09 49.36 13.94 -3.29 -3.57
d1_ -0.86 -10.63 8.45 -17.23 -5.07 4.31 c4_ -1.81 0.02 13.94 16.58 -3.73 -0.82
d2_ -1.75 7.54 -0.65 -4.16 3.85 -11.8 c5_ 3.13 0.45 -3.29 -3.73 11.02 3.27
d3_ 4.6 10.63 -17.6 30.78 5.24 -28.66 c6_ 4.11 1.41 -3.57 -0.82 3.27 8.26
99
Crystal Name: catena-((μ2-Phenylsulfido)-dimethyl-gallium)     Chemical Formula: (C8 H11 Ga1 S1)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
QAPCUH		 e1_ 0 0.02 0.02 0 0 0 c1_ 16.08 7.02 6.39 0 1.3 0
e2_ 0 0 0 0 0 0.01 c2_ 7.02 14.96 3.84 0 1.02 0
e3_ 0 -0.01 -0.01 0 0.01 0 c3_ 6.39 3.84 21.4 0 -1.44 0
d1_ -1.5 1.1 1.6 0 3.99 0 c4_ 0 0 0 4.05 0 0.55
d2_ 0 0 0 -1.26 0 4.14 c5_ 1.3 1.02 -1.44 0 1.99 0
d3_ 0.22 -0.8 -0.1 0 3.62 0 c6_ 0 0 0 0.55 0 2.69
100
Crystal Name: catena-((μ2-Phenylthiolato)-dimethyl-aluminium)     Chemical Formula: (C8 H11 Al1 S1)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
QEFZOQ		 e1_ 0.03 0.03 0.02 0 0.01 0 c1_ 11.18 4.8 4.36 0 1.27 0
e2_ 0 0 0 0.01 0 0.02 c2_ 4.8 9.07 2.86 0 0.31 0
e3_ 0 0.01 -0.01 0 0.01 0 c3_ 4.36 2.86 18.78 0 -2.64 0
d1_ 0.28 2.16 1.31 0 5.56 0 c4_ 0 0 0 3.34 0 0.3
d2_ 0 0 0 0.44 0 12.58 c5_ 1.27 0.31 -2.64 0 1.9 0
d3_ -2.89 2.46 1.05 0 10.23 0 c6_ 0 0 0 0.3 0 1.5