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 our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs. We invite you to look through this database and pick crystals to grow and characterise for piezoelectric applications or mechanical testing. Are you a computational chemist? Download some cifs and let us know how your predicted values compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggested/new functional crystal structures to be included in our ongoing materials 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 CSD ID Piezoelectric Strain Constants [pC/N] Elastic Constants [GPa]
deij de_1 de_2 de_3 de_4 de_5 de_6 cij c_1 c_2 c_3 c_4 c_5 c_6
126
Crystal Name:      Chemical Formula: (C₇ H₆ Cu₁ N₅)n     H-M Space Group: P 21


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LOSGOR01
e1_ 0 0 0 0.05 0 -0.04 c1_ 17.3 -15.73 -0.86 0 9.55 0
e2_ 0.03 0.03 -0.05 0 0.04 0 c2_ -15.73 20.17 -20.78 0 3.52 0
e3_ 0 0 0 0 0 0 c3_ -0.86 -20.78 14.72 0 8.96 0
d1_ 0 0 0 0.25 0 -29.96 c4_ 0 0 0 11.82 0 -1.62
d2_ 3.3 2.76 -0.88 0 2.14 0 c5_ 9.55 3.52 8.96 0 4.31 0
d3_ 0 0 0 -0.8 0 -4.24 c6_ 0 0 0 -1.62 0 1.24
127
Crystal Name:      Chemical Formula: (C₆ H₈ Cl₂ N₂ O₂ Zn₁)n     H-M Space Group: P c


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XILPUE
e1_ -0.09 0.04 0.07 0 -0.09 0 c1_ 33.13 9.27 17.71 0 -4.22 0
e2_ 0 0 0 -0.08 0 0.09 c2_ 9.27 20.93 8.72 0 0.56 0
e3_ -0.02 -0.12 -0.22 0 0.01 0 c3_ 17.71 8.72 25.82 0 -5.51 0
d1_ -7.08 3.45 4.84 0 -7.34 0 c4_ 0 0 0 1.66 0 -0.81
d2_ 0 0 0 -42.31 0 10.47 c5_ -4.22 0.56 -5.51 0 12.38 0
d3_ 6.39 -3.45 -12.04 0 -2.17 0 c6_ 0 0 0 -0.81 0 5.65
128
Crystal Name:      Chemical Formula: (C₈ H₇ Cu₁ O₂ S₁)n     H-M Space Group: P n


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SEKLEC01
e1_ -1.64 -2.52 -2.06 0 -0.17 0 c1_ -75.23 -108.26 -88.57 0 3.51 0
e2_ 0 0 0 0.12 0 0.13 c2_ -108.26 -80.91 -87.84 0 4.46 0
e3_ -0.1 -0.08 0.06 0 0.02 0 c3_ -88.57 -87.84 -69.5 0 0.24 0
d1_ 33.96 13.6 -31.13 0 -106.74 0 c4_ 0 0 0 5.66 0 1.12
d2_ 0 0 0 -54.57 0 379.17 c5_ 3.51 4.46 0.24 0 3.18 0
d3_ -5.79 -7.39 15.97 0 22.56 0 c6_ 0 0 0 1.12 0 0.5
129
Crystal Name:      Chemical Formula: (C₇ H₆ Cu₁ N₅)n     H-M Space Group: P 21


HD View  3D View  Crystal Details
LOSGOR
e1_ 0 0 0 -0.05 0 0.04 c1_ -21.54 -60.44 -78.85 0 10.3 0
e2_ -0.05 -0.05 0.04 0 -0.04 0 c2_ -60.44 -33.9 -107.2 0 4.73 0
e3_ 0 0 0 0 0 0 c3_ -78.85 -107.2 -107.36 0 10.22 0
d1_ 0 0 0 -2.04 0 20.02 c4_ 0 0 0 10.61 0 -1.5
d2_ -0.91 -1.54 1.13 0 -7.2 0 c5_ 10.3 4.73 10.22 0 4.27 0
d3_ 0 0 0 0.64 0 3.23 c6_ 0 0 0 -1.5 0 1.65
130
Crystal Name:      Chemical Formula: (C₄ H₁₂ Cd₂ O₁₄)n     H-M Space Group: P 1


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SEYFAD01
e1_ 0.02 -0.03 0.01 -0.01 0.02 0 c1_ 71.03 21.37 20.49 -5.68 0.11 -2.68
e2_ -0.02 0.01 0 0.01 -0.01 0.01 c2_ 21.37 38.78 23.71 -3.01 4.82 -2.49
e3_ 0.1 -0.06 0.03 -0.01 0.06 -0.02 c3_ 20.49 23.71 37.18 -2.4 4.7 -3.78
d1_ 0.54 -1.73 0.88 -0.44 2.15 1.18 c4_ -5.68 -3.01 -2.4 12.62 -2.5 2.63
d2_ -0.36 0.55 -0.05 0.28 -0.61 0.4 c5_ 0.11 4.82 4.7 -2.5 15.79 -6.16
d3_ 2.36 -4.47 1.87 0.51 5.11 1.8 c6_ -2.68 -2.49 -3.78 2.63 -6.16 9.64
131
Crystal Name:      Chemical Formula: (C₆ H₄ Cu₂ I₂ N₂ S₁)n     H-M Space Group: P 21


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VERVUN
e1_ 0 0 0 -0.01 0 0.01 c1_ -59.07 -99.51 -80.74 0 -1.85 0
e2_ 0.01 0.01 0.01 0 0 0 c2_ -99.51 -88.38 -91.86 0 -0.4 0
e3_ 0 0 0 0 0 0 c3_ -80.74 -91.86 -70.12 0 -1.41 0
d1_ 0 0 0 -17.72 0 60.92 c4_ 0 0 0 5.3 0 1.36
d2_ 0.12 -0.03 -0.19 0 -0.15 0 c5_ -1.85 -0.4 -1.41 0 5.36 0
d3_ 0 0 0 4.74 0 -16.39 c6_ 0 0 0 1.36 0 0.54
132
Crystal Name:      Chemical Formula: (C₂ Ag₁ N₃)n     H-M Space Group: P 31 2 1


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JEYDIA05
e1_ 0.01 -0.01 0 -0.04 0 0 c1_ 21.13 6.92 0.4 -1.73 -0.22 -0.04
e2_ 0 0 -0.01 0 0.03 0 c2_ 6.92 21.5 1.12 2.35 -0.34 -0
e3_ 0 0 -0.06 0 -0.01 0.01 c3_ 0.4 1.12 43.45 0.83 -0.68 0.02
d1_ -2.06 2.36 0.19 -18.56 -0.72 -0.43 c4_ -1.73 2.35 0.83 2.5 0.01 -0.05
d2_ -0.35 0.44 0 -2.38 6.45 1.82 c5_ -0.22 -0.34 -0.68 0.01 5.06 -2.07
d3_ 0.11 -0.35 -1.34 2.15 -0.96 0.77 c6_ -0.04 -0 0.02 -0.05 -2.07 7.25
133
Crystal Name:      Chemical Formula: (C₉ H₁₀ Ag₁ N₁ O₂)n     H-M Space Group: P 21


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ADILIJ02
e1_ 0 0 0 -0.02 0 -0.01 c1_ 79.25 11.45 7.33 0 3.84 0
e2_ -0.19 -0.07 -0.03 0 -0.03 0 c2_ 11.45 18.49 13.21 0 1.88 0
e3_ 0 0 0 -0.03 0 -0.02 c3_ 7.33 13.21 16.03 0 2.72 0
d1_ 0 0 0 -2.53 0 -1.93 c4_ 0 0 0 7.11 0 -1.35
d2_ -1.74 -4.83 3.93 0 -6.61 0 c5_ 3.84 1.88 2.72 0 4.47 0
d3_ 0 0 0 -4.7 0 -3.48 c6_ 0 0 0 -1.35 0 6.15
134
Crystal Name:      Chemical Formula: (C₁₂ H₂₈ O₆ Sn₂)n     H-M Space Group: P 1


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JATKIB
e1_ 0.05 -0.15 0.14 0.01 0.08 -0.04 c1_ 13.26 6.01 7.35 1.72 0.47 1.44
e2_ -0.06 0.15 -0.13 -0.03 -0.09 0.02 c2_ 6.01 12.71 7.77 -2.31 1.71 0.99
e3_ 0.04 -0.01 0.01 -0.1 0 -0.04 c3_ 7.35 7.77 15.28 -2.64 4.42 3.32
d1_ 4.82 -28.93 28.45 1.09 8.23 -40.65 c4_ 1.72 -2.31 -2.64 5.84 1.07 0.16
d2_ -8 28.87 -22.3 0.5 -11.95 30.59 c5_ 0.47 1.71 4.42 1.07 6.02 1.28
d3_ 22.21 -11.51 -15.17 -38.97 22.42 -10.16 c6_ 1.44 0.99 3.32 0.16 1.28 2.96
135
Crystal Name:      Chemical Formula: (C₉ H₁₀ Ag₁ N₁ O₂)n     H-M Space Group: P 21


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ADILIJ01
e1_ 0 0 0 0.02 0 0.01 c1_ 76.39 10.34 5.93 0 3.18 0
e2_ 0.19 0.07 0.03 0 0.03 0 c2_ 10.34 17.38 11.62 0 1.2 0
e3_ 0 0 0 0.02 0 0.02 c3_ 5.93 11.62 13.75 0 2.42 0
d1_ 0 0 0 2.83 0 1.96 c4_ 0 0 0 7.1 0 -1.18
d2_ 1.79 6.01 -5.16 0 6.6 0 c5_ 3.18 1.2 2.42 0 4.76 0
d3_ 0 0 0 4.04 0 3.68 c6_ 0 0 0 -1.18 0 5.74
136
Crystal Name:      Chemical Formula: (C₁₅ H₁₄ Ag₁ F₃ N₂ O₃ S₉)n     H-M Space Group: P 1


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FEKDAA
e1_ 0.01 -0.02 -0.01 -0.01 -0.01 -0.05 c1_ 15.97 11.42 7.21 0.29 -0.21 -3.14
e2_ 0.05 0.08 0.07 -0.12 0.03 -0.07 c2_ 11.42 18.91 9.68 -4.22 -1.39 -1.88
e3_ 0 -0.02 -0.1 0.03 -0.01 -0.01 c3_ 7.21 9.68 18.13 -3.4 -1.14 1.71
d1_ 1.15 -4.21 1.42 -2.09 -5.13 -8.09 c4_ 0.29 -4.22 -3.4 6.96 0.41 0.4
d2_ 3.39 -3.01 1.88 -17.98 9.19 -8.06 c5_ -0.21 -1.39 -1.14 0.41 3.54 -0.57
d3_ 3.13 0.94 -7.73 0.8 -4.56 1.59 c6_ -3.14 -1.88 1.71 0.4 -0.57 6.87
137
Crystal Name:      Chemical Formula: (C₆ H₇ Ag₁ N₂ O₂)n     H-M Space Group: P 21


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FOHZOU
e1_ 0 0 0 -0.02 0 0.02 c1_ 26.55 12.99 26.18 0 -8.66 0
e2_ -0.05 0.09 -0.2 0 0.07 0 c2_ 12.99 16.42 11.16 0 0.61 0
e3_ 0 0 0 -0.02 0 -0.03 c3_ 26.18 11.16 66.11 0 -18.25 0
d1_ 0 0 0 -7.23 0 3.75 c4_ 0 0 0 2.87 0 0.69
d2_ -5.92 13.41 -4.35 0 -5.06 0 c5_ -8.66 0.61 -18.25 0 13.95 0
d3_ 0 0 0 -7.03 0 -3.37 c6_ 0 0 0 0.69 0 7.05
138
Crystal Name:      Chemical Formula: (C₅ H₃ Ag₁ N₄ O₃)n     H-M Space Group: P m


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QOFBUJ
e1_ -0.3 0.12 0 0 0.23 0 c1_ 37 19.41 19.35 0 -10.28 0
e2_ 0 0 0 -0.1 0 0.07 c2_ 19.41 50.86 17.25 0 -3.26 0
e3_ 0.23 0.01 0.27 0 -0.02 0 c3_ 19.35 17.25 18.15 0 -4.48 0
d1_ -13.08 3.35 14.63 0 15.66 0 c4_ 0 0 0 2 0 -1.72
d2_ 0 0 0 -59.65 0 -11.73 c5_ -10.28 -3.26 -4.48 0 11.28 0
d3_ -1.26 -7.16 24.11 0 4.93 0 c6_ 0 0 0 -1.72 0 2.97
139
Crystal Name:      Chemical Formula: (C₂ Ag₁ N₃)n     H-M Space Group: P 31 2 1


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JEYDIA04
e1_ 0.02 -0.02 -0.01 -0.05 0 0 c1_ 23.18 8.28 2.74 -2.06 -0.22 -0.05
e2_ 0 0 -0.02 0 0.06 -0.02 c2_ 8.28 22.98 2.94 2.44 -0.37 -0.03
e3_ -0.01 -0.02 -0.04 -0.01 -0.04 0.03 c3_ 2.74 2.94 43.52 0.48 -0.71 0.05
d1_ -2.03 2.16 -0.08 -22.34 0.31 -0.14 c4_ -2.06 2.44 0.48 2.64 0.01 -0.08
d2_ -0.22 0.28 -0.17 -1.27 11.38 0.82 c5_ -0.22 -0.37 -0.71 0.01 5 -2.26
d3_ -0.88 0.16 -0.97 -4.93 -7.68 1.82 c6_ -0.05 -0.03 0.05 -0.08 -2.26 7.48
140
Crystal Name:      Chemical Formula: (C₇ H₇ Br₁ Cu₁ N₁)n     H-M Space Group: P 21


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SAWVER
e1_ 0 0 0 -0.01 0 -0.02 c1_ 69.77 2.5 10.73 0 -7.98 0
e2_ 0.1 -0.02 0.07 0 -0.02 0 c2_ 2.5 10.51 6.22 0 -0.49 0
e3_ 0 0 0 -0.01 0 0.02 c3_ 10.73 6.22 22.16 0 -3.01 0
d1_ 0 0 0 -2.04 0 -4.82 c4_ 0 0 0 4.89 0 -0.09
d2_ 1.13 -4.46 3.91 0 0.8 0 c5_ -7.98 -0.49 -3.01 0 4.1 0
d3_ 0 0 0 -2.72 0 6.28 c6_ 0 0 0 -0.09 0 3.77
141
Crystal Name:      Chemical Formula: (C₅ H₄ Br₁ Cu₂ N₁ S₁)n     H-M Space Group: P c


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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
142
Crystal Name:      Chemical Formula: (C₄ H₁₀ O₈ Zn₁)n     H-M Space Group: P 21


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MALAZN
e1_ 0 0 0 -0.07 0 -0.38 c1_ -28.19 -12.89 15.16 0 -9.74 0
e2_ 0.93 -2.47 1.48 0 0.68 0 c2_ -12.89 12.47 15.19 0 -10.09 0
e3_ 0 0 0 -0.01 0 0.34 c3_ 15.16 15.19 19.78 0 -0.59 0
d1_ 0 0 0 -23.98 0.01 -28.92 c4_ 0 0 0 2.67 0 0.09
d2_ 170.65 -238.26 124.82 0 -79.57 0 c5_ -9.74 -10.09 -0.59 0 -0.21 0
d3_ 0 0 0 -3.91 0.01 26.17 c6_ 0 0 0 0.09 0 12.96
143
Crystal Name:      Chemical Formula: (C₂₁ H₁₆ Cu₁ N₇)n     H-M Space Group: P 1


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SIMTIV
e1_ 0.13 0.11 0.13 0 0.11 -0.11 c1_ -9.57 -57.87 -61.48 -6.96 -7.78 -1.07
e2_ -0.04 -0.18 -0.01 0.1 0.02 0 c2_ -57.87 -55.77 -73.85 -7.86 -9.69 0.22
e3_ 0.08 0.04 0.21 0 0.03 0.03 c3_ -61.48 -73.85 -60.49 -11.13 -5.32 0.53
d1_ 1.05 9.02 -14.6 -31.91 66.43 -53.01 c4_ -6.96 -7.86 -11.13 5.97 -0.68 -2.82
d2_ 0.65 -10.59 9.1 25.7 -14.29 15.84 c5_ -7.78 -9.69 -5.32 -0.68 3.72 2.64
d3_ -0.66 -7.4 6.4 4.59 -9.83 9.65 c6_ -1.07 0.22 0.53 -2.82 2.64 6.87
144
Crystal Name:      Chemical Formula: (C₁₆ H₁₆ N₂ O₁₀ Zn₁)n     H-M Space Group: P 1


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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
145
Crystal Name:      Chemical Formula: (C₃ H₄ K₁ N₇ O₁)n     H-M Space Group: P 21


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SUQJAS
e1_ 0 0 0 0.05 0 0.02 c1_ 22.75 10.54 18.27 0 5.03 0
e2_ 0.02 0.06 0.25 0 0.09 0 c2_ 10.54 35.23 18.89 0 3.7 0
e3_ 0 0 0 0.07 0 0.08 c3_ 18.27 18.89 92.92 0 29.31 0
d1_ 0 0 0 4.07 0 1.16 c4_ 0 0 0 12.36 0 3.12
d2_ -1.54 0.89 1.95 0 2.73 0 c5_ 5.03 3.7 29.31 0 15.3 0
d3_ 0 0 0 3.43 0 10.15 c6_ 0 0 0 3.12 0 6.78
146
Crystal Name:      Chemical Formula: (C₅ H₉ Bi₁ Cl₁ N₁ O₂ S₁)n     H-M Space Group: P 21


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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
147
Crystal Name:      Chemical Formula: (C₇ H₅ Na₁ O₃)n     H-M Space Group: P 21


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IPOYAN
e1_ 0 0 0 0.03 0 0.08 c1_ 97.21 12.64 10.15 0 -7.14 0
e2_ -0.1 0.13 0.22 0 -0.03 0 c2_ 12.64 52.82 14.51 0 -0.78 0
e3_ 0 0 0 0.26 0 -0.15 c3_ 10.15 14.51 40.41 0 -2.9 0
d1_ 0 0 0 6.4 0 16.56 c4_ 0 0 0 7.71 0 -1.22
d2_ -0.64 1.1 6.44 0 16.04 0 c5_ -7.14 -0.78 -2.9 0 -1.09 0
d3_ 0 0 0 30.37 0 -21.32 c6_ 0 0 0 -1.22 0 5.31
148
Crystal Name:      Chemical Formula: (C₁₀ H₁₆ Li₂ N₂ O₈)n     H-M Space Group: P 1


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IJECUV
e1_ -0.04 0.04 0.02 -0.02 0.07 -0.07 c1_ 75.24 28.52 22.81 -0.49 -2.07 1.1
e2_ -0.21 0.42 0.01 -0.03 0.02 0 c2_ 28.52 83.23 18.72 1.22 1.79 -4.95
e3_ 0.02 -0.06 0.01 -0.03 0.05 -0.09 c3_ 22.81 18.72 33.97 0.19 -2.52 1.79
d1_ -0.82 -0.04 2.06 -3.41 9.07 -4.07 c4_ -0.49 1.22 0.19 8.89 0.04 -1.1
d2_ -5.63 7.15 0.1 -4.75 -0.47 1.84 c5_ -2.07 1.79 -2.52 0.04 8.03 0.52
d3_ 0.66 -1.73 1.59 -3.77 8.21 -5.77 c6_ 1.1 -4.95 1.79 -1.1 0.52 18.98
149
Crystal Name:      Chemical Formula: (C₁ H₄ Cu₂ O₅)n     H-M Space Group: P 21


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KEVXEQ01
e1_ 0 0 0 0 0 -0.01 c1_ -83.28 -96.69 -95.2 0 -4.35 0
e2_ -0.18 -0.57 -0.59 0 -0.13 0 c2_ -96.69 -90.63 -105.33 0 -3.18 0
e3_ 0 0 0 -0.05 0 0.12 c3_ -95.2 -105.33 -95 0 -4.92 0
d1_ 0 0 0 0.76 0 -4.37 c4_ 0 0 0 4.33 0 -0.21
d2_ 41.86 -9.05 -24.47 0 -24.14 0 c5_ -4.35 -3.18 -4.92 0 4.09 0
d3_ 0 0 0 -8.93 0 40.05 c6_ 0 0 0 -0.21 0 2.84
150
Crystal Name:      Chemical Formula: (C₁₆ H₂₀ Cu₁ N₄ O₅)n     H-M Space Group: P 1


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HAWBOY
e1_ 0.33 -0.01 0.01 0.01 0.05 -0.02 c1_ -47.95 -56.09 -67.53 -4.5 2.27 6.73
e2_ -0.1 0.04 0.14 0.03 0 0.08 c2_ -56.09 -23.36 -51.88 -9.45 -5.58 3.71
e3_ -0.04 -0.02 0.12 -0.01 0.15 -0.01 c3_ -67.53 -51.88 -57.21 -5.22 -7.09 1.74
d1_ 25.59 -6.2 -20.48 -15.87 -29.46 -27.13 c4_ -4.5 -9.45 -5.22 7.14 -1.58 -0.86
d2_ -28.73 0.83 25.54 18.85 37.9 43.13 c5_ 2.27 -5.58 -7.09 -1.58 6.81 0.45
d3_ -31.26 -0.53 27.04 15.23 61.68 28.14 c6_ 6.73 3.71 1.74 -0.86 0.45 5.11