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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
26
Crystal Name:      Chemical Formula: (C₁ H₃ N₄ Na₁ O₂)n     H-M Space Group: P 1


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VAYNAO
e1_ 0.06 0.13 0.06 0.02 0 -0.03 c1_ 40.48 17.58 12.38 3.48 -2.16 -3.19
e2_ -0.03 -0.25 -0.28 -0.01 -0.02 0.04 c2_ 17.58 49.7 26.59 10.05 -2.31 -4.09
e3_ -0.02 -0.03 0.11 -0.34 0.1 0.08 c3_ 12.38 26.59 66.92 13.06 -7.75 -2.09
d1_ 0.38 2.37 0.16 -0.76 1.35 -3.26 c4_ 3.48 10.05 13.06 16.82 -5.32 -3.88
d2_ 2.12 -4.15 -4.26 3.8 -7.05 5.61 c5_ -2.16 -2.31 -7.75 -5.32 6.14 1.46
d3_ -0.88 1.49 6.33 -24.91 2.74 -0.37 c6_ -3.19 -4.09 -2.09 -3.88 1.46 8.27
27
Crystal Name:      Chemical Formula: (C₄ H₁₀ Co₁ O₈)n     H-M Space Group: P 21


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COMALT02
e1_ 0 0 0 -0.08 0 -0.05 c1_ 19.27 1.44 7.49 0 -0.85 0
e2_ -0.08 -0.24 -0.14 0 -0.04 0 c2_ 1.44 54.7 9.94 0 -1.12 0
e3_ 0 0 0 -0.11 0 -0.14 c3_ 7.49 9.94 33.19 0 0.2 0
d1_ 0 0 0 -3.63 0 -4.26 c4_ 0 0 0 18.76 0 1.98
d2_ -3.22 -4.08 -2.28 0 -5.32 0 c5_ -0.85 -1.12 0.2 0 8.03 0
d3_ 0 0 0 -4.2 0 -14.46 c6_ 0 0 0 1.98 0 9.36
28
Crystal Name:      Chemical Formula: (C₆ H₆ Cu₁ N₃ S₁)n     H-M Space Group: P 1


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CAXGUD
e1_ -0.16 0.01 -0.21 0.06 0.25 -0.06 c1_ -105.2 -130.83 -125.51 -5.05 1.18 -1.07
e2_ 0.01 0.11 0.12 0.09 -0.01 -0.05 c2_ -130.83 -82.4 -122.66 1.53 0.66 2.52
e3_ 0 -0.03 0.14 -0.02 -0.07 0 c3_ -125.51 -122.66 -101.76 1.91 -0.71 -3.25
d1_ 2.81 -0.7 -1.18 36.41 87.12 22.87 c4_ -5.05 1.53 1.91 6.04 -1.41 -0.66
d2_ -0.45 1.41 -1.57 12.63 -3.01 -16.23 c5_ 1.18 0.66 -0.71 -1.41 3.74 -1.29
d3_ -3.95 -0.44 4.23 -15.83 -26.58 -9.22 c6_ -1.07 2.52 -3.25 -0.66 -1.29 3.53
29
Crystal Name:      Chemical Formula: (C₆ H₆ N₂ O₈ U₁)n     H-M Space Group: P c


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UFEWOS
e1_ 0.27 0.12 0.29 0 -0.19 0 c1_ 31.2 17.69 22.45 0 -11.3 0
e2_ 0 0 0 -0.1 0 0.02 c2_ 17.69 36.58 12.52 0 -1.7 0
e3_ -0.16 -0.17 -0.28 0 0.11 0 c3_ 22.45 12.52 59.82 0 -22.91 0
d1_ 7 -0.39 0.55 0 -4.38 0 c4_ 0 0 0 14.22 0 0.38
d2_ 0 0 0 -6.85 0 1.84 c5_ -11.3 -1.7 -22.91 0 22 0
d3_ -0.47 -3.23 -3.46 0 0.98 0 c6_ 0 0 0 0.38 0 13.62
30
Crystal Name:      Chemical Formula: (C₄ H₃ Na₁ O₅)n     H-M Space Group: P c


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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
31
Crystal Name:      Chemical Formula: (C₄ H₄ I₂ N₂ Zn₁)n     H-M Space Group: P 21


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ISOPOV
e1_ 0 0 0 0 0 0 c1_ 14.5 8.47 6.19 0 -0.1 0
e2_ 0 0 -0.01 0 0 0 c2_ 8.47 14.43 2.85 0 -1.18 0
e3_ 0 0 0 0 0 0 c3_ 6.19 2.85 10.22 0 -0.1 0
d1_ 0 0 0 -12.31 0 -1.22 c4_ 0 0 0 0.26 0 -1
d2_ -0.07 -0.04 -0.5 0 0.15 0 c5_ -0.1 -1.18 -0.1 0 4.92 0
d3_ 0 0 0 6.72 0 0.83 c6_ 0 0 0 -1 0 10.96
32
Crystal Name:      Chemical Formula: (C₅ H₇ Li₁ N₄ O₄)n     H-M Space Group: P 1


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XEGDOC
e1_ 0.08 -0.21 0.07 0.03 -0.18 0.01 c1_ 62.05 29.05 35.89 -4.61 -28.76 6.12
e2_ 0.08 0.08 0.06 -0.05 -0.02 0.02 c2_ 29.05 100.88 15.54 -1.91 -4.08 3.09
e3_ -0.21 -0.03 -0.04 0.02 0.1 0.02 c3_ 35.89 15.54 29.89 -1.68 -16.32 1.08
d1_ -4.48 -1.89 4.24 9.87 -8.99 7.45 c4_ -4.61 -1.91 -1.68 9.52 1.59 -9.6
d2_ 0.93 0.37 0.97 -8.99 1.17 -4.7 c5_ -28.76 -4.08 -16.32 1.59 27.5 -2.04
d3_ -10.78 0.95 10.62 9.09 -1.01 10.14 c6_ 6.12 3.09 1.08 -9.6 -2.04 15.74
33
Crystal Name:      Chemical Formula: (C₄ H₁₀ Ca₁ O₈)n     H-M Space Group: P 21


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IWETAF
e1_ 0 0 0 -0.14 0 0.16 c1_ 77.91 24.81 15.33 0 -11.31 0
e2_ 0.2 -0.16 0.17 0 -0.02 0 c2_ 24.81 48.34 24 0 -5.03 0
e3_ 0 0 0 -0.07 0 0.04 c3_ 15.33 24 34.74 0 -4.96 0
d1_ 0 0 0 -7.26 0 10.07 c4_ 0 0 0 15.01 0 -3.29
d2_ 4.16 -10.49 10.61 0 2.66 0 c5_ -11.31 -5.03 -4.96 0 9.24 0
d3_ 0 0 0 -4.1 0 2.31 c6_ 0 0 0 -3.29 0 13.5
34
Crystal Name:      Chemical Formula: (C₆ H₆ Ag₁ B₁ F₄ N₄)n     H-M Space Group: P c


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ZEHNIL
e1_ -0.11 0 -0.13 0 0.05 0 c1_ 47.52 13.94 29.16 0 -28.68 0
e2_ 0 0 0 -0.04 0 0.05 c2_ 13.94 25.68 11.76 0 -7.63 0
e3_ -0.05 0.11 -0.05 0 0.05 0 c3_ 29.16 11.76 24.06 0 -16.65 0
d1_ 2.38 3.18 -11.3 0 -2.04 0 c4_ 0 0 0 1.41 0 -0.47
d2_ 0 0 0 -21.12 0 26.35 c5_ -28.68 -7.63 -16.65 0 22.55 0
d3_ 3.22 6.9 -6.93 0 3.55 0 c6_ 0 0 0 -0.47 0 1.61
35
Crystal Name:      Chemical Formula: (C₄ H₈ O₈ Pb₁)n     H-M Space Group: P 21


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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
36
Crystal Name:      Chemical Formula: (C₇ H₈ Cd₁ O₉)n     H-M Space Group: P 1


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CICYIX
e1_ 0.27 0.03 0.08 0.01 0.11 -0.01 c1_ 60.27 32.08 34.04 1 7.52 -22.05
e2_ 0.04 0.12 -0.07 0.06 -0.05 -0.02 c2_ 32.08 36.84 30.74 7.47 0.25 -13.01
e3_ 0.37 0.19 -0.06 0.11 -0.09 -0.19 c3_ 34.04 30.74 77.01 23.28 5.36 -8.43
d1_ 10.86 -4.2 -4.25 8.11 6.35 7.18 c4_ 1 7.47 23.28 18.84 -4.74 0.31
d2_ 0.78 6.7 -6.4 8.56 1.18 1.21 c5_ 7.52 0.25 5.36 -4.74 15.23 -1.53
d3_ 12.53 0.39 -12.47 19.91 -1.57 -0.93 c6_ -22.05 -13.01 -8.43 0.31 -1.53 20.93
37
Crystal Name:      Chemical Formula: (C₆ H₁₂ Ag₂ N₂ O₄)n     H-M Space Group: P 21


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FONZEN
e1_ 0 0 0 0 0 -0.01 c1_ 9.8 9.18 9.6 0 -1.9 0
e2_ -0.01 -0.03 -0.01 0 0 0 c2_ 9.18 54.78 19.45 0 -2.75 0
e3_ 0 0 0 -0.02 0 -0.01 c3_ 9.6 19.45 14.92 0 -0.69 0
d1_ 0 0 0 -6.05 0 -15.13 c4_ 0 0 0 7.19 0 -2.91
d2_ -1.94 -0.68 1.4 0 -0.35 0 c5_ -1.9 -2.75 -0.69 0 5.81 0
d3_ 0 0 0 -16.22 0 -34.64 c6_ 0 0 0 -2.91 0 1.6
38
Crystal Name:      Chemical Formula: (C₂₂ H₃₂ N₂ O₄ Tl₂)n     H-M Space Group: P 1


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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
39
Crystal Name:      Chemical Formula: (C₅ H₄ Mg₁ N₂ O₅)n     H-M Space Group: P 21


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WOGKUZ
e1_ 0 0 0 0.06 0 -0.1 c1_ 104.13 32.42 26.26 0 -7.98 0
e2_ -0.02 -0.08 0.03 0 -0.04 0 c2_ 32.42 45.46 33.27 0 -5.8 0
e3_ 0 0 0 -0.02 0 -0.02 c3_ 26.26 33.27 44.05 0 -4.88 0
d1_ 0 0 0 3.42 0 -5.03 c4_ 0 0 0 17.89 0 -0.38
d2_ 0.17 -5.5 4.6 0 -2.24 0 c5_ -7.98 -5.8 -4.88 0 19.35 0
d3_ 0 0 0 -1.15 0 -1.21 c6_ 0 0 0 -0.38 0 19.11
40
Crystal Name:      Chemical Formula: (C₅ H₁₀ Cl₁ Cu₁ N₁ O₃)n     H-M Space Group: P 21


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ZAFSAE
e1_ 0 0 0 -0.46 0 -0.11 c1_ 37.58 8.06 15.45 0 6.12 0
e2_ 0.67 0.92 0.71 0 -0.05 0 c2_ 8.06 37.01 15 0 -3.84 0
e3_ 0 0 0 -0.2 0 0.35 c3_ 15.45 15 29.5 0 3.16 0
d1_ 0 0 0 -0.93 0 -26.85 c4_ 0 0 0 -39.29 0 18.57
d2_ 11.02 17.64 9.89 0 -6.59 0 c5_ 6.12 -3.84 3.16 0 11.88 0
d3_ 0 0 0 15.18 0 21.3 c6_ 0 0 0 18.57 0 3.33
41
Crystal Name:      Chemical Formula: (C₁₆ H₁₄ N₆ Ni₂ O₂ S₄)n     H-M Space Group: P 1


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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
42
Crystal Name:      Chemical Formula: (C₈ H₇ Cu₁ O₂ S₁)n     H-M Space Group: P n


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SEKLEC02
e1_ -0.53 -0.52 -0.67 0 -0.11 0 c1_ -59.05 -86.81 -71.36 0 4.79 0
e2_ 0 0 0 0.11 0 0.11 c2_ -86.81 -52.09 -64.94 0 5.84 0
e3_ -0.09 -0.05 0.06 0 0.02 0 c3_ -71.36 -64.94 -50.97 0 1.38 0
d1_ 13.28 18.76 -31.44 0 -74.27 0 c4_ 0 0 0 5.41 0 0.93
d2_ 0 0 0 -64.69 0 490.67 c5_ 4.79 5.84 1.38 0 3.23 0
d3_ -5.12 -6.2 14.32 0 19.19 0 c6_ 0 0 0 0.93 0 0.35
43
Crystal Name:      Chemical Formula: (C₂ Ag₁ N₃)n     H-M Space Group: P 31 2 1


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JEYDIA01
e1_ 0 0 0 -0.04 0 0 c1_ 19.81 6.51 -0.83 -1.3 -0.29 -0.03
e2_ 0 0 0 0 0.05 0 c2_ 6.51 20.04 -0.16 2.07 -0.35 0.01
e3_ 0 0 -0.03 0 -0.02 0 c3_ -0.83 -0.16 39.62 0.77 -0.78 -0
d1_ -3.77 4.78 0.65 -32.02 -0.24 -0.38 c4_ -1.3 2.07 0.77 1.65 0.01 -0.03
d2_ -0.15 0.53 0.29 -1.82 13.28 3.5 c5_ -0.29 -0.35 -0.78 0.01 4.18 -1.72
d3_ 0.02 -0.18 -0.77 0.5 -4.93 -0.58 c6_ -0.03 0.01 -0 -0.03 -1.72 6.8
44
Crystal Name:      Chemical Formula: (C₂₂ H₁₈ Cu₂ N₄)n     H-M Space Group: P 1


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DIDNOV
e1_ -0.03 -0.03 -0.03 0.01 0 0 c1_ -44.18 -65.76 -67.37 3.31 -1.98 2.49
e2_ 0.01 0.02 0.02 -0.01 0 -0.01 c2_ -65.76 -75.53 -81.52 3.9 -3.47 2.69
e3_ 0.02 0.02 0.02 0.01 -0.01 -0.01 c3_ -67.37 -81.52 -66.83 -0.27 -7.02 1.67
d1_ -0.79 -0.39 1.58 3.54 2.12 3.99 c4_ 3.31 3.9 -0.27 6.13 0.3 -2.78
d2_ 0.7 1.7 -2.92 -7.48 -3.48 -9.23 c5_ -1.98 -3.47 -7.02 0.3 5.88 -1.48
d3_ 1.23 -0.39 -0.87 -0.92 -2.94 -3.81 c6_ 2.49 2.69 1.67 -2.78 -1.48 4.07
45
Crystal Name:      Chemical Formula: (C₈ H₁₁ Al₁ S₁)n     H-M Space Group: P c


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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
46
Crystal Name:      Chemical Formula: (C₄ H₅ Li₁ O₆)n     H-M Space Group: P 21


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UNIROZ
e1_ 0 0 0 -0.02 0 -0.13 c1_ 41.51 21.43 25.24 0 -4.72 0
e2_ -0.07 -0.02 -0.04 0 0.02 0 c2_ 21.43 35.2 17.31 0 -5.19 0
e3_ 0 0 0 -0.03 0 0.12 c3_ 25.24 17.31 76.85 0 19.68 0
d1_ 0 0 0 -8.84 0 -20.07 c4_ 0 0 0 10.38 0 -3.59
d2_ -1.99 0.96 -0.29 0 0.95 0 c5_ -4.72 -5.19 19.68 0 26.2 0
d3_ 0 0 0 3.07 0 16.27 c6_ 0 0 0 -3.59 0 7.99
47
Crystal Name:      Chemical Formula: (C₁ H₂ O₇ P₂ Sb₂)n     H-M Space Group: P c


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EHOHOY
e1_ -1.01 -0.13 -0.08 0 -0.24 0 c1_ 65.41 18.97 8.57 0 4.04 0
e2_ 0 0 0 0.3 0 0.04 c2_ 18.97 70.72 13.29 0 8.21 0
e3_ -0.2 0.26 0.29 0 -0.43 0 c3_ 8.57 13.29 39.06 0 8.34 0
d1_ -15.96 3.56 3.41 0 -14.8 0 c4_ 0 0 0 28.48 0 -6.11
d2_ 0 0 0 16.13 0 25.88 c5_ 4.04 8.21 8.34 0 15.64 0
d3_ -4.52 6.53 14.1 0 -37.23 0 c6_ 0 0 0 -6.11 0 5.51
48
Crystal Name:      Chemical Formula: (C₄ H₆ O₉ U₁)n     H-M Space Group: P 21


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YEVDEJ
e1_ 0 0 0 0.12 0 -0.05 c1_ 18.06 19.83 19.27 0 -1.46 0
e2_ -0.65 -0.41 0.71 0 -0.07 0 c2_ 19.83 27.15 44.57 0 0.83 0
e3_ 0 0 0 0 0 0.3 c3_ 19.27 44.57 75.53 0 -11.52 0
d1_ 0 0 0 6.4 0 -4.72 c4_ 0 0 0 18.96 0 -0.52
d2_ -83.32 34.99 6.92 0 -19.93 0 c5_ -1.46 0.83 -11.52 0 7.17 0
d3_ 0 0 0 0.94 0 30.95 c6_ 0 0 0 -0.52 0 9.71
49
Crystal Name:      Chemical Formula: (C₅ H₆ Li₁ N₁ O₃)n     H-M Space Group: P 21


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KISWIS
e1_ 0 0 0 0.1 0 -5.39 c1_ 29.84 13.49 20.35 0 -15.62 0
e2_ 0.03 0.18 0.06 0 0.11 0 c2_ 13.49 29.39 8.33 0 -2.76 0
e3_ 0 0 0 0.32 0 -0.2 c3_ 20.35 8.33 48.17 0 -10.77 0
d1_ 0 0 0 -9037.32 0 -11279.89 c4_ 0 0 0 9.69 0 -7.77
d2_ 4.72 4.89 1.13 0 12.51 0 c5_ -15.62 -2.76 -10.77 0 16.75 0
d3_ 0 0 0 142.42 0 135.95 c6_ 0 0 0 -7.77 0 6.7
50
Crystal Name:      Chemical Formula: (C₈ H₇ Na₁ O₈ S₁)n     H-M Space Group: P 1


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AVUFED01
e1_ -0.36 -0.06 -0.13 0.12 -0.1 0.01 c1_ 32.77 21.42 19.36 1.26 4.69 -14.39
e2_ 0.1 -0.12 0.01 -0.08 0.1 0.02 c2_ 21.42 29.8 14.03 0.8 2.13 -3.38
e3_ 0.06 -0.11 -0.36 -0.05 -0.16 0.17 c3_ 19.36 14.03 56.38 -2.35 10.81 -4.87
d1_ -42.15 21.88 1.71 40.92 24.32 -24.76 c4_ 1.26 0.8 -2.35 10.22 -11.75 -1.09
d2_ 23.63 -17.79 -1.63 -16.11 -6.75 14.88 c5_ 4.69 2.13 10.81 -11.75 20.6 -0.37
d3_ 44.88 -24.35 -6.66 -58.36 -44.79 33.37 c6_ -14.39 -3.38 -4.87 -1.09 -0.37 18.55