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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
76
Crystal Name:      Chemical Formula: (C₁₄ H₆ Cu₁ F₆ N₂ O₄)n     H-M Space Group: P 1


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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
77
Crystal Name:      Chemical Formula: (C₃ H₈ Mn₁ N₁ O₇ P₁)n     H-M Space Group: P 21


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KEKHUG
e1_ 0 0 0 -0.03 0 0.09 c1_ 19.21 13.34 21.91 0 16.2 0
e2_ 0.24 -0.37 0.76 0 0.09 0 c2_ 13.34 -15.48 15.49 0 9.95 0
e3_ 0 0 0 0.05 0 0.12 c3_ 21.91 15.49 54.73 0 40.53 0
d1_ -0.01 0.01 0 -13.62 0 14.49 c4_ 0 0 0 3.52 0 1.16
d2_ -18.85 19.03 -18.78 0 47.09 0 c5_ 16.2 9.95 40.53 0 20.6 0
d3_ 0 0 0 9.07 0 14.43 c6_ 0 0 0 1.16 0 7.48
78
Crystal Name:      Chemical Formula: (C₅ H₅ Li₁ N₂ O₅)n     H-M Space Group: P 1


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SIMZOD01
e1_ 0.18 0.12 -0.04 -0.09 0.11 -0.13 c1_ 51.45 32.24 21.16 -2.26 4.47 -26.12
e2_ -0.14 -0.08 0.1 0.14 -0.1 0.13 c2_ 32.24 34.91 20.55 6.03 -2.69 -21.25
e3_ 0.24 0.25 0.3 0.17 -0.09 -0.18 c3_ 21.16 20.55 61.88 15.02 9.12 -6.48
d1_ 0.87 6.34 -5.97 4.44 12.77 -0.21 c4_ -2.26 6.03 15.02 15.58 -8.14 -3.44
d2_ 4.04 -3.93 -0.52 12.62 -1.41 6.88 c5_ 4.47 -2.69 9.12 -8.14 16.81 1.04
d3_ 2.93 0.44 2.75 5.95 -4.39 -1.79 c6_ -26.12 -21.25 -6.48 -3.44 1.04 27.49
79
Crystal Name:      Chemical Formula: (C₁ H₁ O₂ Tl₁)n     H-M Space Group: P n a 21


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QQQBKV10
e1_ 0 0 0 0 -0.04 0 c1_ 16.97 2.19 4.69 0 0 0
e2_ 0 0 0 -0.1 0 0 c2_ 2.19 13.18 10.83 0 0 0
e3_ 0.02 -0.08 -0.13 0 0 0 c3_ 4.69 10.83 -3.99 0 0 0
d1_ 0 0 0 0 -15.24 0 c4_ 0 0 0 4.67 0 0
d2_ 0 0 0 -21.01 0 0 c5_ 0 0 0 0 2.9 0
d3_ 1.15 -10.83 5.45 0 0 0 c6_ 0 0 0 0 0 2.72
80
Crystal Name:      Chemical Formula: (C₆ H₆ N₄ Zn₁)n     H-M Space Group: P 21


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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
81
Crystal Name:      Chemical Formula: (C₄ H₁₂ O₉ Sr₁)n     H-M Space Group: P 21


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QOCHAS
e1_ 0 0 0 0.01 0 -0.12 c1_ -6.44 -2.93 3.39 0 6.02 0
e2_ 0.41 0.02 0.09 0 -0.03 0 c2_ -2.93 4.7 10.15 0 7.89 0
e3_ 0 0 0 -0.55 0 0.3 c3_ 3.39 10.15 11.97 0 1.34 0
d1_ 0.01 -0.01 0 11.03 0.01 25.4 c4_ 0 0 0 -12.09 0 5.7
d2_ -506.71 337.78 -107.22 0 -249.2 0 c5_ 6.02 7.89 1.34 0 -2.01 0
d3_ 0 0 0 41.46 0 -8.31 c6_ 0 0 0 5.7 0 -7.32
82
Crystal Name:      Chemical Formula: (C₇ H₆ K₁ N₃ O₂ S₁)n     H-M Space Group: P 1


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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
83
Crystal Name:      Chemical Formula: (C₁ H₂ K₁ N₇ O₂)n     H-M Space Group: P 1


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EPAFEJ
e1_ -0.01 0.04 0.04 0.02 0.02 -0.04 c1_ 19.13 15.35 12.16 0.12 -0.47 -4.92
e2_ -0.06 -0.1 -0.07 -0.01 0.01 -0.04 c2_ 15.35 20.21 18.45 -0.46 0.43 -7.18
e3_ 0 -0.03 -0.01 -0.09 0.03 0.05 c3_ 12.16 18.45 55.11 -5.31 3.33 -4.4
d1_ -3.54 1.95 0.44 6.02 7.94 -5.78 c4_ 0.12 -0.46 -5.31 9.13 -3.69 0.34
d2_ 3.15 -13.12 1.23 1.16 4.69 -13 c5_ -0.47 0.43 3.33 -3.69 4.65 0.23
d3_ 3.37 -0.73 -1.15 -10.91 -0.77 6.98 c6_ -4.92 -7.18 -4.4 0.34 0.23 8.54
84
Crystal Name:      Chemical Formula: (C₄ H₁₁ N₉ O₅ S₄ Zn₁)n     H-M Space Group: P 1


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MEHRIA
e1_ -0.16 -0.17 0.01 0 -0.01 0.13 c1_ 24.87 8.71 11.69 -2.32 2.76 -6.09
e2_ 0.06 0.06 0.04 0.02 0.02 0 c2_ 8.71 14.15 7.98 -0.35 1.4 -1.17
e3_ -0.11 -0.12 -0.08 -0.02 -0.05 0.12 c3_ 11.69 7.98 16.81 -0.74 1.57 -1.61
d1_ -0.21 -15.96 10.67 -12.86 -3.55 27.1 c4_ -2.32 -0.35 -0.74 3.37 -2.25 1.4
d2_ 1.63 2.76 -0.16 13.28 8.01 -0.5 c5_ 2.76 1.4 1.57 -2.25 5.75 -0.54
d3_ 6.44 -7.25 -1.85 -29.05 -18.34 33.89 c6_ -6.09 -1.17 -1.61 1.4 -0.54 5.36
85
Crystal Name:      Chemical Formula: (C₅ H₄ Cl₁ Cu₂ N₁ S₁)n     H-M Space Group: P c


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OFIYUY
e1_ -0.56 0.26 0.11 0 0.05 0 c1_ 11.31 -25.12 -5.07 0 -7.67 0
e2_ 0 0 0 -0.07 0 0.04 c2_ -25.12 53.92 -6.29 0 -10.6 0
e3_ 0.04 -0.16 -0.02 0 -0.02 0 c3_ -5.07 -6.29 18.07 0 -8.97 0
d1_ -9.47 7.18 17.7 0 23.76 0 c4_ 0 0 0 12.28 0 -4.99
d2_ 0 0 0 1.2 0 16.62 c5_ -7.67 -10.6 -8.97 0 8.86 0
d3_ 4.47 -0.43 0.71 0 1.91 0 c6_ 0 0 0 -4.99 0 2.78
86
Crystal Name:      Chemical Formula: (C₁₀ H₂₆ Ca₁ Cl₂ N₂ O₆)n     H-M Space Group: P 1


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JUKMEJ
e1_ -0.15 -0.11 0.05 -0.03 -0.02 0 c1_ 40.6 6.74 15.49 1.55 -0.18 2.69
e2_ 0.01 0.01 0 0 0.03 0 c2_ 6.74 24.46 11.62 4.5 -2.36 0.4
e3_ -0.03 0.04 0 0.03 0.08 0.01 c3_ 15.49 11.62 27.99 3.39 0.67 -0.14
d1_ -7.04 -7.12 9.81 -7.82 -11.95 14.44 c4_ 1.55 4.5 3.39 6.73 -2.55 0.35
d2_ 1.06 1.23 -1.66 1.9 6.2 -5.8 c5_ -0.18 -2.36 0.67 -2.55 8.56 2.53
d3_ 0.01 2.85 -2.77 9.76 14.99 -6.98 c6_ 2.69 0.4 -0.14 0.35 2.53 4.13
87
Crystal Name:      Chemical Formula: (C₆ H₈ Ag₁ N₃ O₂)n     H-M Space Group: P 21


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WIJDUO
e1_ 0 0 0 0.01 0 -0.07 c1_ 44.29 13.08 31.09 0 -21.23 0
e2_ -0.1 -0.02 -0.06 0 -0.04 0 c2_ 13.08 21.89 11.27 0 -3.32 0
e3_ 0 0 0 -0.04 0 -0.01 c3_ 31.09 11.27 85.91 0 -16.34 0
d1_ 0 0 0 -2.66 0 -35.23 c4_ 0 0 0 2.82 0 -0.48
d2_ -5.45 1.7 0.04 0 -5.34 0 c5_ -21.23 -3.32 -16.34 0 27.39 0
d3_ 0 0 0 -15.96 0 -9.38 c6_ 0 0 0 -0.48 0 2.09
88
Crystal Name:      Chemical Formula: (C₅ H₁₁ Na₁ O₈ S₁)n     H-M Space Group: P 1


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IKOMUS
e1_ 0.14 -0.12 0.05 0 0.03 0.06 c1_ 48.8 16.75 15.98 -0.74 -3.96 2
e2_ 0.15 0.1 -0.01 0.11 0.12 -0.01 c2_ 16.75 35.67 22.17 1.72 -1.29 1.64
e3_ 0.06 -0.03 0.06 -0.01 0.05 -0.05 c3_ 15.98 22.17 48.12 4.01 -0.79 5.31
d1_ 4.44 -6.95 2.61 -0.87 2.64 3 c4_ -0.74 1.72 4.01 10.35 2.67 0.76
d2_ 4.35 2.86 -3.23 9.24 11.23 -3.31 c5_ -3.96 -1.29 -0.79 2.67 10.82 3.29
d3_ 2.16 -3.22 3.11 -2.73 7.62 -6.17 c6_ 2 1.64 5.31 0.76 3.29 14.05
89
Crystal Name:      Chemical Formula: (C₆ H₅ Cd₁ Cl₂ N₃)n     H-M Space Group: P 21


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KIZQAN
e1_ 0 0 0 0.01 0 -0.07 c1_ 34.64 14.44 16.23 0 -1.11 0
e2_ -0.25 -0.14 -0.2 0 -0.03 0 c2_ 14.44 39.58 10.36 0 -0.22 0
e3_ 0 0 0 -0.07 0 -0.03 c3_ 16.23 10.36 22.61 0 2.37 0
d1_ 0 0 0 -5.21 0 -21.43 c4_ 0 0 0 4.48 0 -1.69
d2_ -4.86 -0.49 -4.92 0 -3.79 0 c5_ -1.11 -0.22 2.37 0 5.52 0
d3_ 0 0 0 -22.32 0 -18.3 c6_ 0 0 0 -1.69 0 3.63
90
Crystal Name:      Chemical Formula: (C₂ H₁₀ Ba₁ O₉ P₂)n     H-M Space Group: P 21


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VAMBIV
e1_ 0 0 0 0.05 0 0.01 c1_ 7.42 5.56 1.65 0 -2.72 0
e2_ 0.03 -0.13 0.21 0 0.08 0 c2_ 5.56 19.16 13.18 0 -1.52 0
e3_ 0 0 0 -0.07 0 0.04 c3_ 1.65 13.18 21.86 0 -1.23 0
d1_ 0 0 0 25.55 0 17.67 c4_ 0 0 0 3.97 0 -2.71
d2_ 40.16 -36.06 30.63 0 42.53 0 c5_ -2.72 -1.52 -1.23 0 4.15 0
d3_ 0 0 0 -18.89 0 -2.52 c6_ 0 0 0 -2.71 0 4.75
91
Crystal Name:      Chemical Formula: (C₇ H₇ Cl₁ Cu₁ N₁)n     H-M Space Group: P 21


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SAWVAN
e1_ 0 0 0 0.01 0 0 c1_ 82.13 8.46 14.5 0 -10.35 0
e2_ -0.11 0.02 -0.08 0 0.01 0 c2_ 8.46 15.31 10.77 0 -2.22 0
e3_ 0 0 0 0.02 0 -0.02 c3_ 14.5 10.77 28.09 0 -2.82 0
d1_ 0 0 0 1.19 0 0.17 c4_ 0 0 0 5.28 0 0.19
d2_ -1.3 5.18 -4.32 0 -1.05 0 c5_ -10.35 -2.22 -2.82 0 4.51 0
d3_ 0 0 0 4.79 0 -6.77 c6_ 0 0 0 0.19 0 3.31
92
Crystal Name:      Chemical Formula: (C₁₀ H₁₁ Ag₁ Cl₁ N₁ O₂)n     H-M Space Group: P 1


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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:      Chemical Formula: (C₅ H₁₃ N₁ O₂ Sn₁)n     H-M Space Group: P 41


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GLYMSN10
e1_ 0 0 0 0.02 0.06 0 c1_ 2.69 17.89 6.98 0 0 -1.78
e2_ 0 0 0 0.06 -0.02 0 c2_ 17.89 2.69 6.98 0 0 1.78
e3_ -0.32 -0.32 -0.63 0 0 0 c3_ 6.98 6.98 23.06 0 0 -0
d1_ -0.01 0.01 0 415.41 1078.79 -0.09 c4_ 0 0 0 0.05 -0 0
d2_ 0.01 -0.01 0 1065.89 -420.71 0.1 c5_ 0 0 0 -0 0.05 0
d3_ -8.09 -8.1 -22.55 0 0 -0.01 c6_ -1.78 1.78 -0 0 0 -1.52
94
Crystal Name:      Chemical Formula: (C₄ H₁₂ B₁ O₁₂ Rb₁ Sr₁)n     H-M Space Group: P 1


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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
95
Crystal Name:      Chemical Formula: (C₁₃ H₂₁ F₂ N₁ Sn₁)n     H-M Space Group: P 1


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YITMAQ01
e1_ 0.09 -0.04 0.05 0.02 -0.01 -0.02 c1_ 14.67 1.41 4 2.04 -2 0.88
e2_ 0.02 -0.21 0.02 0.03 -0.01 0.01 c2_ 1.41 15.98 5.75 1.76 -0.25 1.95
e3_ 0.01 -0.01 0.08 -0.06 0.03 0.02 c3_ 4 5.75 12.03 2.43 -2.61 -1.19
d1_ 1.62 10.01 -28.59 21.7 -84.83 -48.61 c4_ 2.04 1.76 2.43 4.49 0.6 -0.46
d2_ -30.5 222.19 -484.38 262.85 -1158.08 -858.75 c5_ -2 -0.25 -2.61 0.6 0.57 0.9
d3_ -76.34 516.68 -1076.42 562.07 -2599.54 -1841.07 c6_ 0.88 1.95 -1.19 -0.46 0.9 -0.22
96
Crystal Name:      Chemical Formula: (C₃ H₇ Mn₁ N₁ O₆)n     H-M Space Group: P 21


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JEXWOZ10
e1_ 0 0 0 -0.02 0 2.72 c1_ -256.97 -336.17 -294.98 0 7.44 0
e2_ 1.13 -0.26 -0.84 0 0.4 0 c2_ -336.17 -457.75 -373.57 0 7.07 0
e3_ 0 0 0 0.99 0 -9.88 c3_ -294.98 -373.57 -284.96 0 7.47 0
d1_ 0 0 0 -0.65 0 56.32 c4_ 0 0 0 42.16 0 0.07
d2_ -16.99 56.18 -52.16 0 36.12 0 c5_ 7.44 7.07 7.47 0 14.28 0
d3_ 0 0 0 23.76 0 -204.29 c6_ 0 0 0 0.07 0 48.36
97
Crystal Name:      Chemical Formula: (C₄ H₆ K₁ O₉ Y₁)n     H-M Space Group: P 1


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CAVYON
e1_ -0.08 0.06 -0.01 0.04 0.04 -0.02 c1_ 30.66 12.31 13.38 -0.28 1 -2.89
e2_ 0.07 -0.02 0.13 0.18 0.03 0.14 c2_ 12.31 42.16 5.99 -3.24 -3.91 -9.83
e3_ 0.09 0.05 0.05 0.12 0.02 0.02 c3_ 13.38 5.99 22.76 -5.28 -0.33 -1.15
d1_ -67.01 52.85 97.49 295.4 180.37 27.35 c4_ -0.28 -3.24 -5.28 4.01 -2.72 0.34
d2_ -176.64 147.39 279.06 843.61 493.76 109.13 c5_ 1 -3.91 -0.33 -2.72 6.29 0.61
d3_ -103.12 87.02 163.74 504.04 294.72 55.89 c6_ -2.89 -9.83 -1.15 0.34 0.61 7.39
98
Crystal Name:      Chemical Formula: (C₃ H₇ Mn₁ N₁ O₆)n     H-M Space Group: P 21


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JEXWOZ11
e1_ 0 0 0 -0.01 0 0.15 c1_ 56.18 13.75 48.11 0 4.99 0
e2_ 0.11 -1.75 -4.68 0 7.69 0 c2_ 13.75 4.55 24.29 0 4.69 0
e3_ 0 0 0 -0.13 0 0.22 c3_ 48.11 24.29 74.68 0 4.49 0
d1_ 0 0 0 -0.13 0 4.39 c4_ 0 0 0 32.9 0 -0.25
d2_ 117.09 630.81 -382.54 0 653.44 0 c5_ 4.99 4.69 4.49 0 8.99 0
d3_ 0 0 0 -3.77 0 6.44 c6_ 0 0 0 -0.25 0 34.29
99
Crystal Name:      Chemical Formula: (C₅ H₄ Mn₁ N₂ O₅)n     H-M Space Group: P 21


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FENSUN03
e1_ 0 0 0 -0.05 0 -0.03 c1_ 32.77 14.58 49.83 0 -1.5 0
e2_ -0.04 -0.11 1.21 0 0.32 0 c2_ 14.58 26.02 26.09 0 -0.25 0
e3_ 0 0 0 0.48 0 0.84 c3_ 49.83 26.09 -12.34 0 -26.2 0
d1_ 0 0 0 -0.75 0 4.5 c4_ 0 0 0 3.4 0 -9.93
d2_ 21.34 -2.12 -14.16 0 -1.19 0 c5_ -1.5 -0.25 -26.2 0 15.95 0
d3_ 0 0 0 -29.34 0 -58.17 c6_ 0 0 0 -9.93 0 -9.38
100
Crystal Name:      Chemical Formula: (C₅ H₁₀ Cl₁ Cu₁ N₁ O₃)n     H-M Space Group: P 21


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YAHPAY
e1_ 0 0 0 0.01 0 -0.09 c1_ -105.81 -113.82 -124.08 0 -11.71 0
e2_ -0.08 -0.17 0.13 0 0.03 0 c2_ -113.82 -108.15 -139.4 0 -10.11 0
e3_ 0 0 0 0.01 0 0.02 c3_ -124.08 -139.4 -113.62 0 -7.91 0
d1_ 0 0 0 3 0 -9.72 c4_ 0 0 0 3.55 0 0.15
d2_ -2.1 -3.84 5.78 0 1.78 0 c5_ -11.71 -10.11 -7.91 0 5.58 0
d3_ 0 0 0 2.6 0 1.82 c6_ 0 0 0 0.15 0 9.42