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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
101
Crystal Name:      Chemical Formula: (C₁₄ H₁₂ N₄ O₄ Zn₁)n     H-M Space Group: P n


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LUKHEE
e1_ 4.59 -0.77 -0.4 0 0.5 0 c1_ 18.76 12.01 26.53 0 13.38 0
e2_ 0 0 0 1.51 0 -0.02 c2_ 12.01 9.18 4.28 0 4.44 0
e3_ 1.4 -0.06 -0.29 0 0.09 0 c3_ 26.53 4.28 86.25 0 38.21 0
d1_ -2415.71 2881.57 728.55 0 -301.01 0 c4_ 0 0 0 11.29 0 3.08
d2_ 0 0 0 -63.75 0 725.15 c5_ 13.38 4.44 38.21 0 25.95 0
d3_ -659.26 805.13 196.76 0 -84.28 0 c6_ 0 0 0 3.08 0 0.25
102
Crystal Name:      Chemical Formula: (C₄ H₁₂ B₁ K₁ O₁₂ Sr₁)n     H-M Space Group: P 1


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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
103
Crystal Name:      Chemical Formula: (C₄ H₁₆ B₁ N₁ O₁₂ Sr₁)n     H-M Space Group: P 1


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QEMFOD01
e1_ -0.45 -0.08 -0.17 -0.09 0.11 -0.17 c1_ 15.32 18.25 15.97 -2.02 0.88 -2.6
e2_ -0.03 -0.19 -0.07 -0.07 -0.19 -0.07 c2_ 18.25 34.6 21.2 -1.16 1.49 -4.99
e3_ 0.4 -0.13 0.23 -0.22 -0.35 0.14 c3_ 15.97 21.2 42.73 1.59 -0.02 -0.53
d1_ -104.39 5.03 31.52 -20.32 130.78 -152.85 c4_ -2.02 -1.16 1.59 -3.21 -3.46 -0.31
d2_ 24.5 -14.76 -4.62 30.92 -19.04 -7.79 c5_ 0.88 1.49 -0.02 -3.46 3.52 2.19
d3_ 135.16 -26.21 -33.85 90.46 -119.56 138.92 c6_ -2.6 -4.99 -0.53 -0.31 2.19 4.54
104
Crystal Name:      Chemical Formula: (C₁₀ H₁₆ N₂ O₁₀ Sn₂)n     H-M Space Group: P 1


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EDTASN
e1_ -0.01 0.56 0.39 0.16 0.34 0.38 c1_ 22.85 14.27 14.65 -0.45 1.86 1.84
e2_ -0.11 0.87 0.57 -0.04 0.13 0.36 c2_ 14.27 43.66 18.87 -1.3 8.36 3.33
e3_ 0.14 -0.18 -0.08 0.12 0.05 -0.29 c3_ 14.65 18.87 21.91 -5.63 6.46 -0.05
d1_ -23.47 2.14 29.86 25.27 28.16 9.74 c4_ -0.45 -1.3 -5.63 11.97 -2.6 9.33
d2_ -49.27 19.66 49.57 -28.93 -50.78 49.24 c5_ 1.86 8.36 6.46 -2.6 8.05 1.33
d3_ 17.06 -11.25 -1.11 75.19 50.51 -71.09 c6_ 1.84 3.33 -0.05 9.33 1.33 14.8
105
Crystal Name:      Chemical Formula: (C₄ H₁₆ B₁ N₁ O₁₂ Sr₁)n     H-M Space Group: P 1


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XOZYAN
e1_ 0.15 -0.06 0.05 -0.05 0.05 0.22 c1_ 50.58 9.18 5.52 2.46 -0.46 -6.17
e2_ 0.05 0.48 -0.01 0.04 0.05 -0.1 c2_ 9.18 9.64 8.9 1.9 -2.74 11.05
e3_ -0.07 0.02 0.15 0.09 -0.05 0.13 c3_ 5.52 8.9 11.49 3.01 1.17 -4.1
d1_ 1.8 13.71 -7.47 -15.15 27.89 -3.33 c4_ 2.46 1.9 3.01 2.79 -0.74 -0.9
d2_ 4.87 -14.36 19.78 3.89 -19.52 30.77 c5_ -0.46 -2.74 1.17 -0.74 3.33 2.03
d3_ -5.15 11.19 -4.7 36.33 6.74 -4.24 c6_ -6.17 11.05 -4.1 -0.9 2.03 6.9
106
Crystal Name:      Chemical Formula: (C₄ H₁₀ Ca₁ O₈)n     H-M Space Group: P 21


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IWETAF01
e1_ 0 0 0 -0.07 0 0.04 c1_ 79.6 23 13.69 0 -9.97 0
e2_ 0.18 -0.09 0.15 0 -0.06 0 c2_ 23 49.25 23.58 0 -5.53 0
e3_ 0 0 0 -0.04 0 0.03 c3_ 13.69 23.58 32.89 0 -5.95 0
d1_ 0 0 0 -4.15 0 1.8 c4_ 0 0 0 15.78 0 -4.22
d2_ 2.45 -7.27 8.03 0 -3.84 0 c5_ -9.97 -5.53 -5.95 0 7.83 0
d3_ 0 0 0 -2.09 0 1.67 c6_ 0 0 0 -4.22 0 13.51
107
Crystal Name:      Chemical Formula: (C₇ H₆ Cu₁ N₅)n     H-M Space Group: P 21


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LOSGOR02
e1_ 0 0 0 -0.05 0 0.04 c1_ 47.69 9.27 25.4 0 12.3 0
e2_ -0.04 -0.03 0.05 0 -0.04 0 c2_ 9.27 41.39 2.94 0 5.9 0
e3_ 0 0 0 0 0 0 c3_ 25.4 2.94 41.69 0 11.76 0
d1_ 0 0 0 -2.35 0 20.86 c4_ 0 0 0 11.22 0 -1.14
d2_ 37.03 27.54 57.21 0 -285.24 0 c5_ 12.3 5.9 11.76 0 4.67 0
d3_ 0 0 0 0.33 0 2.39 c6_ 0 0 0 -1.14 0 1.66
108
Crystal Name:      Chemical Formula: (C₅ H₁₀ Cl₁ Cu₁ N₁ O₄)n     H-M Space Group: P 21


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FEWKUN
e1_ 0 0 0 -0.15 0 -0.03 c1_ -234.35 -209.44 -202.57 0 -23.24 0
e2_ 0.27 0.22 0.35 0 0.09 0 c2_ -209.44 -186.27 -181.98 0 -15.67 0
e3_ 0 0 0 -0.07 0 6.37 c3_ -202.57 -181.98 -167.85 0 -20.54 0
d1_ 0 0 0 -10.5 0 -22.88 c4_ 0 0 0 -0.58 0 6.94
d2_ -32.26 17.95 17.91 0 -4.13 0 c5_ -23.24 -15.67 -20.54 0 2.49 0
d3_ 0 0.01 -0.01 936.34 -0.01 67.57 c6_ 0 0 0 6.94 0 -1.91
109
Crystal Name:      Chemical Formula: (C₈ H₇ O₂ S₂ Tl₁)n     H-M Space Group: P 21


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QIPPIR
e1_ 0 0 0 -0.02 0 0.03 c1_ 13.83 9.68 7.86 0 2.14 0
e2_ 0.03 0.06 -0.14 0 -0.02 0 c2_ 9.68 17.76 13.47 0 -0.02 0
e3_ 0 0 0 -0.06 0 -0.05 c3_ 7.86 13.47 21.89 0 5.13 0
d1_ 0 0 0 -0.33 0 8.49 c4_ 0 0 0 8.72 0 -1.75
d2_ -7.61 32.05 -32.64 0 39.23 0 c5_ 2.14 -0.02 5.13 0 4.22 0
d3_ 0 0 0 -10.3 0 -16.55 c6_ 0 0 0 -1.75 0 3.86
110
Crystal Name:      Chemical Formula: (C₆ H₄ Cl₂ Fe₁ N₂)n     H-M Space Group: P m


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ZUDZOQ
e1_ 0.17 0.16 0.31 0 0.29 0 c1_ 57.93 8.58 83.14 0 53.4 0
e2_ 0 0 0 -0.04 0 -0.03 c2_ 8.58 79.11 6.26 0 2.03 0
e3_ 0.21 0.19 0.4 0 0.39 0 c3_ 83.14 6.26 118.66 0 91.87 0
d1_ -1.86 2.06 -0.09 0 5.01 0 c4_ 0 0 0 1.25 0 0.01
d2_ 0 0 0 -29.38 0 -7.23 c5_ 53.4 2.03 91.87 0 78.73 0
d3_ -2.68 2.56 -0.7 0 7.47 0 c6_ 0 0 0 0.01 0 3.54
111
Crystal Name:      Chemical Formula: (C₅ H₁₀ Cl₁ Cu₁ N₁ O₃)n     H-M Space Group: P 21


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YAHPAY01
e1_ 0 0 0 -0.87 0 1.6 c1_ 37.38 8.78 16.44 0 7.07 0
e2_ 0.32 0.63 0.36 0 0.08 0 c2_ 8.78 37.75 16.24 0 -2.79 0
e3_ 0 0 0 0.03 0 1.37 c3_ 16.44 16.24 30.83 0 4.03 0
d1_ 0 0 0 69.5 0 96.86 c4_ 0 0 0 -51.8 0 28.17
d2_ 2.78 16.7 0.23 0 8.86 0 c5_ 7.07 -2.79 4.03 0 11.56 0
d3_ 0 0 0 64.41 -0.01 119.61 c6_ 0 0 0 28.17 0 -3.71
112
Crystal Name:      Chemical Formula: (C₄ H₆ Ag₁ Cl₁ N₄ O₅ S₁)n     H-M Space Group: P 21


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KARRIF
e1_ 0 0 0 0 0 0.02 c1_ 32.34 18.86 17.04 0 -3.48 0
e2_ -0.05 0.11 0.03 0 0.06 0 c2_ 18.86 22.46 15.82 0 -1.22 0
e3_ 0 0 0 0.04 0 -0.01 c3_ 17.04 15.82 20.89 0 -4.19 0
d1_ 0 0 0 1.44 0 4.58 c4_ 0 0 0 6.43 0 -1.57
d2_ -7.67 12.04 -0.46 0 6 0 c5_ -3.48 -1.22 -4.19 0 7.42 0
d3_ 0 0 0 7.2 0 1.09 c6_ 0 0 0 -1.57 0 5.73
113
Crystal Name:      Chemical Formula: (C₆ H₈ Cl₂ Cu₁ N₄ O₂)n     H-M Space Group: P 21


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FAXFEP
e1_ 0 0 0 -1.17 0 0.07 c1_ -38.25 -46.72 -56.28 0 7.03 0
e2_ -0.01 0.1 -0.03 0 0 0 c2_ -46.72 -45.94 -60.28 0 5.94 0
e3_ 0 0 0 -0.37 0 0.08 c3_ -56.28 -60.28 -75.4 0 11.22 0
d1_ 0 0 0 543.7 0 2633.74 c4_ 0 0 0 -11.73 0 1.98
d2_ 1.54 19.65 -20.47 0 -26.63 0 c5_ 7.03 5.94 11.22 0 -3.67 0
d3_ 0 0.01 -0.01 -36.86 -0.01 -406.02 c6_ 0 0 0 1.98 0 -0.38
114
Crystal Name:      Chemical Formula: (C₅ H₄ Cu₁ N₃ S₁)n     H-M Space Group: P 21


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CORJIC
e1_ 0 0 0 0.01 0 0.01 c1_ -127.81 -141.12 -126.97 0 2.56 0
e2_ 0.01 0 -0.01 0 0 0 c2_ -141.12 -145.78 -141.17 0 3.72 0
e3_ 0 0 0 0 0 0 c3_ -126.97 -141.17 -97.89 0 -2.26 0
d1_ 0 0 0 4.55 0 0.86 c4_ 0 0 0 0.98 0 1.03
d2_ 1.85 -1.07 -0.74 0 -0.34 0 c5_ 2.56 3.72 -2.26 0 7.3 0
d3_ 0 0 0 0.57 0 -0.37 c6_ 0 0 0 1.03 0 11.08
115
Crystal Name:      Chemical Formula: (C₃ H₅ Cl₁ N₄ O₃ Zn₁)n     H-M Space Group: P 21


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QIXWAX
e1_ 0 0 0 -0.05 0 0.08 c1_ 30.74 16.55 20.15 0 -0.18 0
e2_ 0.04 0.02 -0.12 0 0 0 c2_ 16.55 27.77 21.1 0 -4.08 0
e3_ 0 0 0 0.06 0 -0.01 c3_ 20.15 21.1 36.06 0 -1.45 0
d1_ 0 0 0 -2.77 0 10.13 c4_ 0 0 0 15.55 0 -0.29
d2_ 4.15 4.5 -8.21 0 1.27 0 c5_ -0.18 -4.08 -1.45 0 9.52 0
d3_ 0 0 0 4.08 0 -0.57 c6_ 0 0 0 -0.29 0 7.47
116
Crystal Name:      Chemical Formula: (C₁₆ H₁₆ N₂ O₁₀ Zn₁)n     H-M Space Group: P 1


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FAMDEE
e1_ 0.05 0.07 0.01 0.01 0.07 -0.05 c1_ 32.83 26.77 22.8 0.8 4.33 -9
e2_ 0.03 -0.05 0.03 0.01 -0.04 0.01 c2_ 26.77 57.59 20.76 2.66 3.68 -8.95
e3_ 0.06 0.05 0.03 0.04 -0.01 -0.08 c3_ 22.8 20.76 29.45 -0.85 1.76 -1.15
d1_ -6.16 -1 5.53 18.17 8.34 -11.57 c4_ 0.8 2.66 -0.85 3.15 0.64 3.33
d2_ -1.36 -3.49 5.13 17.07 -5.63 -6.69 c5_ 4.33 3.68 1.76 0.64 8.21 -0.59
d3_ -17.88 -6.66 20.09 64.91 -0.21 -35.65 c6_ -9 -8.95 -1.15 3.33 -0.59 13.76
117
Crystal Name:      Chemical Formula: (C₈ H₁₁ Ga₁ S₁)n     H-M Space Group: P c


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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
118
Crystal Name:      Chemical Formula: (C₁₀ H₁₄ N₄ O₁₀ Zn₁)n     H-M Space Group: P 1


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ZIWLAS
e1_ -0.47 -0.14 -0.1 -0.31 -0.35 0.08 c1_ 43.55 27.94 23.45 -15.24 -12.01 19.39
e2_ 0.53 0.2 0.06 0.59 0.51 -0.04 c2_ 27.94 43.68 27.18 -19.81 -15.66 17.89
e3_ 0.86 0.32 0.04 1.1 0.87 0.02 c3_ 23.45 27.18 75.15 -26.03 -5.73 14.5
d1_ -24.37 -20.21 -0.1 -22.12 -49.83 11.39 c4_ -15.24 -19.81 -26.03 21.67 9.63 -11.35
d2_ 25.69 33.23 2.98 47.92 67.75 -2.35 c5_ -12.01 -15.66 -5.73 9.63 12.95 -8.63
d3_ 39.49 56.67 6.96 92.85 111.36 7.36 c6_ 19.39 17.89 14.5 -11.35 -8.63 20.65
119
Crystal Name:      Chemical Formula: (C₆ H₈ Cl₂ Co₁ N₂)n     H-M Space Group: P 21


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ZUHMOH
e1_ 0 0 0 1.4 0 -0.19 c1_ -9394.99 -5749.84 -7691.27 0 1845.14 0
e2_ -0.35 -0.49 -0.46 0 0 0 c2_ -5749.84 -3507.54 -4700.24 0 1133.04 0
e3_ 0 0 0 -0.23 0 0.28 c3_ -7691.27 -4700.24 -6280.1 0 1503.75 0
d1_ 0 0 0 42.96 0 -60.53 c4_ 0 0 0 -2850.55 0 -2046.23
d2_ 16.09 -36.97 12.16 0 17.21 0 c5_ 1845.14 1133.04 1503.75 0 -353.3 0
d3_ 0 0 0 -16.29 0 22.8 c6_ 0 0 0 -2046.23 0 -1449.21
120
Crystal Name:      Chemical Formula: (C₄ H₈ Na₁ O₁₀ Y₁)n     H-M Space Group: P 21


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CUCSIC
e1_ 0 0 0 4.91 0 -0.69 c1_ -21.04 31.13 -34.11 0 -6.83 0
e2_ -0.06 -0.24 -0.27 0 0.17 0 c2_ 31.13 12.1 24.58 0 13.98 0
e3_ 0 0 0 -2.31 0 0.23 c3_ -34.11 24.58 -42.17 0 -10.29 0
d1_ 0 0 0 45.58 0 356 c4_ 0 0 0 -61.79 0 21.71
d2_ 115.89 -44.34 -96.97 0 -66.53 0 c5_ -6.83 13.98 -10.29 0 -8.8 0
d3_ 0 0 0 -33.21 0 -201.05 c6_ 0 0 0 21.71 0 -4.72
121
Crystal Name:      Chemical Formula: (C₅ H₃ Cl₁ Hg₁ N₆)n     H-M Space Group: P 1


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KABSAJ
e1_ 0.07 -0.03 0.15 -0.15 -0.01 0.1 c1_ 20.47 18.3 11.57 1.01 -3.13 1.88
e2_ 0.14 -0.15 0.07 0.02 -0.03 -0.05 c2_ 18.3 45.25 26.13 -0.35 -6.63 0.4
e3_ 0.4 0.15 0.09 -0.1 -0.03 0.08 c3_ 11.57 26.13 37.05 4.92 -9.13 -1.41
d1_ 32.45 -21.75 10.08 -88.56 -19.97 -154.66 c4_ 1.01 -0.35 4.92 9.06 -0.42 -3.58
d2_ -40.49 9.52 27.47 133.66 98.35 346.21 c5_ -3.13 -6.63 -9.13 -0.42 4.13 -0.56
d3_ 15.81 -4.66 8.97 12.53 28.85 73.03 c6_ 1.88 0.4 -1.41 -3.58 -0.56 1.71
122
Crystal Name:      Chemical Formula: (C₄ H₄ Cl₁ Cu₁ N₂)n     H-M Space Group: P c


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ZOLXED02
e1_ 0.04 0.01 0.01 0 0 0 c1_ -145.21 -174.37 -192.36 0 5.69 0
e2_ 0 0 0 -0.01 0 0 c2_ -174.37 -162.98 -191.93 0 4.5 0
e3_ 0.01 0.02 0.01 0 0 0 c3_ -192.36 -191.93 -197.13 0 3.37 0
d1_ 0.94 -0.44 -0.55 0 -1.01 0 c4_ 0 0 0 5.94 0 -2.4
d2_ 0 0 0 -1.68 0 -1.12 c5_ 5.69 4.5 3.37 0 4.12 0
d3_ -0.16 0.29 -0.17 0 1.13 0 c6_ 0 0 0 -2.4 0 3.33
123
Crystal Name:      Chemical Formula: (C₄ H₃ Na₁ O₅)n     H-M Space Group: P c


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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
124
Crystal Name:      Chemical Formula: (C₁ H₄ Cu₂ O₅)n     H-M Space Group: P 21


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KEVXEQ
e1_ 0 0 0 -0.14 0 1.28 c1_ 67.88 29.02 23.49 0 4.04 0
e2_ -0.5 -1.29 -1.83 0 -0.4 0 c2_ 29.02 89.64 2.95 0 -0.2 0
e3_ 0 0 0 -0.11 0 0.1 c3_ 23.49 2.95 34.2 0 6.11 0
d1_ 0 0 0 -15.34 0 53.14 c4_ 0 0 0 9.46 0 0.18
d2_ 25.21 -20.39 -66.61 0 -13.19 0 c5_ 4.04 -0.2 6.11 0 7.79 0
d3_ 0 0 0 -11.36 0 4.16 c6_ 0 0 0 0.18 0 24.1
125
Crystal Name:      Chemical Formula: (C₆ H₁₃ K₁ O₉ S₁)n     H-M Space Group: P 1


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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