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  1. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_024044_0_1.0rscale.xyz +11 -0
  2. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_024843_0_0.9rscale.xyz +11 -0
  3. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_026329_0_1.0rscale.xyz +46 -0
  4. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_027732_0_1.0rscale.xyz +12 -0
  5. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_028118_0_1.0rscale.xyz +11 -0
  6. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_029275_0_1.0rscale.xyz +9 -0
  7. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_030687_0_0.9rscale.xyz +12 -0
  8. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_031897_0_1.1rscale.xyz +55 -0
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  11. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_039218_0_1.1rscale.xyz +48 -0
  12. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_040312_0_0.9rscale.xyz +12 -0
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  20. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_060821_0_0.9rscale.xyz +11 -0
  21. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_061172_0_0.9rscale.xyz +15 -0
  22. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_062002_0_0.9rscale.xyz +11 -0
  23. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_062770_0_1.1rscale.xyz +84 -0
  24. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_062783_0_1.1rscale.xyz +12 -0
  25. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_063331_0_1.0rscale.xyz +59 -0
  26. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_066509_0_1.0rscale.xyz +10 -0
  27. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_067119_0_0.9rscale.xyz +9 -0
  28. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_068367_0_0.9rscale.xyz +11 -0
  29. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_068654_0_1.0rscale.xyz +37 -0
  30. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_068994_0_0.9rscale.xyz +11 -0
  31. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_071163_0_0.9rscale.xyz +74 -0
  32. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_071163_0_1.1rscale.xyz +83 -0
  33. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_071297_0_0.9rscale.xyz +19 -0
  34. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_071317_0_0.9rscale.xyz +9 -0
  35. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_072458_0_0.9rscale.xyz +11 -0
  36. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_072555_0_0.9rscale.xyz +8 -0
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  38. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_073987_0_0.9rscale.xyz +20 -0
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