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6

Add entry-level provenance to PXRD and lattice prediction data

#3
by iamthomaspruyn - opened
base: refs/heads/main
←
from: refs/pr/3
Discussion Files changed
+122
-122
Files changed (2) hide show
  1. pxrd-crystal-system-classification.csv +61 -61
  2. pxrd-lattice-prediction.csv +61 -61
pxrd-crystal-system-classification.csv CHANGED
@@ -1,61 +1,61 @@
1
- Peak positions,Peak intensities,Ground truth - Crystal system,Domain,Difficulty,Type,Task,Reference,Comment
2
- "7.021, 10.191, 10.394, 11.786, 12.836, 13.212, 14.539, 14.959, 16.23, 17.373, 18.031, 20.264, 20.874, 22.395, 23.191, 24.248, 26.049","100.0, 21.338, 24.673, 9.785, 11.51, 5.036, 6.584, 5.56, 19.382, 6.635, 25.833, 5.682, 6.16, 5.996, 9.0, 12.25, 5.557",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
3
- "9.718, 10.666, 13.565, 15.368, 17.014, 17.985, 21.426, 25.382, 28.29","24.506, 100.0, 8.759, 13.457, 15.992, 21.927, 10.579, 7.22, 5.65",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
4
- "14.512, 18.234, 28.938, 29.264, 29.652, 29.891","100.0, 10.246, 13.127, 22.741, 5.861, 7.873",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
5
- "5.207, 6.954, 7.525, 9.155, 10.424, 11.452, 11.912, 12.869, 13.717, 14.062, 16.876, 18.37, 21.868","8.205, 12.26, 100.0, 39.356, 20.619, 15.149, 12.614, 21.74, 13.641, 6.618, 5.362, 5.351, 5.606",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
6
- "6.114, 9.464","100.0, 8.155",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
7
- "7.147, 10.114, 14.041, 18.066, 25.338, 32.271, 40.686","67.934, 76.589, 100.0, 19.909, 7.697, 10.923, 6.652",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
8
- "3.689, 6.027, 8.527, 11.084, 12.805, 14.796, 15.989, 18.147","100.0, 51.027, 28.236, 85.31, 6.028, 12.235, 8.53, 9.92",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
9
- "4.6, 8.254, 9.693, 10.734, 12.471, 13.831, 14.561, 16.036, 16.916, 19.827","100.0, 9.392, 65.216, 21.747, 10.483, 10.278, 6.133, 7.089, 5.754, 7.53",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
10
- "9.103, 10.641, 11.474, 13.57, 15.733, 18.423, 19.885, 20.359, 21.029, 22.093, 23.161, 24.322, 24.937, 26.588, 27.011, 31.057, 35.073, 35.113, 40.321","52.057, 12.861, 100.0, 10.11, 21.237, 19.361, 8.9, 8.965, 33.318, 9.519, 5.905, 12.369, 8.537, 8.065, 18.574, 5.311, 6.506, 5.093, 6.344",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
11
- "10.021, 13.701, 14.033, 16.614, 17.385, 17.623, 20.12, 20.239, 20.504, 20.961, 24.932, 30.38, 31.28, 31.568","100.0, 27.439, 28.647, 15.218, 36.883, 7.394, 19.407, 10.053, 15.571, 5.712, 6.684, 5.557, 5.359, 5.351",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
12
- "9.789, 15.164, 18.093, 19.65, 20.056, 34.099, 35.58","100.0, 12.694, 9.559, 7.511, 6.996, 5.121, 6.343",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
13
- "7.338, 7.801, 9.971, 13.001","100.0, 46.011, 9.156, 16.276",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
14
- "10.163, 13.127, 17.478, 19.438, 19.804, 20.108, 20.407, 22.181, 24.579","100.0, 10.507, 6.603, 6.43, 6.138, 5.31, 11.652, 5.709, 5.009",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
15
- "8.332, 9.584, 15.293, 16.26, 17.03, 21.385, 22.184, 24.098, 24.454","28.803, 100.0, 7.009, 11.601, 19.301, 5.551, 5.171, 5.683, 9.284",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
16
- "7.07, 10.004, 14.215, 16.638, 19.451, 21.318, 21.351, 21.917, 24.202, 25.688, 26.193, 26.246, 28.102, 28.555, 30.327, 32.011, 33.228, 34.828, 36.647, 40.604, 46.808, 47.992","16.448, 44.459, 100.0, 12.365, 47.58, 5.543, 8.275, 35.959, 21.621, 7.004, 22.476, 5.05, 17.635, 11.228, 16.214, 6.825, 5.001, 8.222, 10.402, 5.529, 10.085, 8.083",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
17
- "7.366, 12.73, 13.267, 14.304, 17.753, 18.906, 20.287, 21.492, 23.598, 25.141, 25.564, 28.062, 32.015","100.0, 74.856, 89.898, 10.332, 27.016, 9.753, 10.81, 20.818, 7.275, 9.155, 9.046, 6.799, 5.558",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
18
- "7.632, 10.969, 12.142, 16.672, 17.514, 18.475, 20.675, 22.04, 24.107, 26.145, 27.449, 29.377","73.941, 100.0, 56.888, 14.272, 6.17, 6.038, 6.919, 10.976, 8.706, 10.816, 5.166, 5.05",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
19
- "5.202, 8.584, 11.316, 12.362, 13.614, 15.403, 16.192, 16.918, 19.252, 20.672, 21.918, 25.919, 26.639","100.0, 73.229, 15.71, 12.676, 8.849, 8.369, 23.338, 18.853, 17.485, 10.862, 8.433, 10.155, 7.515",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
20
- "8.614, 17.276","100.0, 18.5",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
21
- "10.441, 17.267, 19.186, 20.97, 23.453, 24.727, 27.001, 31.682, 34.307, 39.34","100.0, 49.238, 44.967, 12.998, 5.654, 13.809, 9.224, 6.323, 31.611, 8.964",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
22
- "13.446, 19.06, 22.389, 27.083, 30.352, 33.329, 35.416, 38.675, 41.124, 43.458, 45.696, 49.936, 51.959, 57.725","100.0, 15.653, 11.967, 16.609, 19.672, 9.473, 8.099, 5.27, 14.334, 9.398, 6.469, 5.726, 11.305, 7.536",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
23
- "8.848, 14.8, 17.75","100.0, 10.295, 18.189",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
24
- "6.675, 9.231, 9.655, 12.711, 13.33, 13.416, 14.776, 15.584, 16.476, 18.522, 18.669, 19.38, 19.556, 20.117, 20.24, 20.814, 20.927, 23.72, 23.971, 24.222, 24.744, 27.02, 27.478, 27.697","42.284, 29.177, 100.0, 31.002, 15.137, 6.586, 45.708, 31.668, 8.986, 25.241, 21.625, 27.186, 5.553, 10.378, 14.498, 10.328, 36.56, 22.058, 20.888, 12.713, 9.907, 5.843, 5.79, 5.844",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
25
- "6.797, 18.048","100.0, 6.435",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
26
- "13.34, 17.137, 22.833, 25.74, 28.689, 30.009, 31.948, 33.429, 34.673, 35.54, 36.977, 39.235, 40.177, 40.869, 41.922, 43.027, 43.754, 46.913, 49.257, 52.161, 56.283, 58.35, 59.112","52.967, 100.0, 45.003, 21.568, 7.329, 14.423, 27.365, 6.103, 11.533, 14.888, 21.936, 7.828, 14.289, 8.445, 14.921, 13.847, 12.659, 5.915, 11.669, 5.501, 9.841, 7.458, 6.038",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
27
- "8.577, 10.944, 12.714, 13.028, 20.501, 22.358, 23.412, 27.168, 30.378, 40.177","100.0, 43.882, 48.404, 5.4, 7.354, 10.005, 5.775, 5.214, 7.275, 6.282",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
28
- "11.263, 19.396, 22.247, 27.69, 30.567, 31.948, 34.137, 35.902, 39.377, 40.534, 42.863","100.0, 13.199, 28.571, 14.854, 5.892, 5.538, 9.5, 5.648, 5.768, 5.05, 5.048",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
29
- "5.968, 12.179, 13.753, 17.291, 18.513, 19.234, 26.65, 27.488","100.0, 25.722, 10.622, 8.515, 6.649, 5.11, 6.493, 5.576",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
30
- "8.883, 13.471, 20.652, 20.906, 22.414, 23.773, 31.721, 43.801","5.278, 100.0, 13.972, 7.582, 5.537, 6.218, 8.658, 5.348",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
31
- "9.409, 11.356, 12.629, 15.107, 17.386, 17.924, 18.943, 19.599, 21.155, 21.75, 22.65, 25.188, 27.389, 29.753, 34.043","100.0, 60.831, 5.616, 18.459, 14.782, 10.149, 6.573, 8.162, 10.325, 7.129, 7.403, 16.087, 6.47, 5.379, 5.347",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
32
- "11.579, 27.802, 44.378, 53.18, 57.436, 64.12, 67.101, 71.698, 75.346, 81.302","51.698, 100.0, 32.96, 16.337, 15.203, 9.791, 19.048, 13.382, 13.707, 10.156",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
33
- "29.908, 59.222, 80.991","100.0, 44.131, 18.134",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
34
- "21.95, 42.76, 69.66","13.134, 100.0, 29.794",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
35
- "8.575, 9.973, 13.975, 14.508, 16.545, 16.876, 21.624, 22.072, 22.571, 24.501, 25.921, 26.138, 28.59, 29.829, 29.972, 30.54, 33.426, 33.793, 36.671","100.0, 35.991, 16.822, 10.786, 22.631, 30.535, 11.781, 16.117, 15.255, 8.592, 7.433, 10.558, 8.369, 7.481, 7.387, 8.613, 5.497, 6.534, 5.196",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
36
- "39.884, 57.677, 72.42","100.0, 17.128, 34.947",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
37
- "28.933, 48.152, 70.47","30.032, 100.0, 14.488",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
38
- "42.443, 52.633, 61.582, 69.826, 77.652","100.0, 5.516, 16.235, 6.16, 19.004",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
39
- "15.728, 31.762, 36.278, 47.632, 56.624, 63.035, 68.051, 89.76","14.05, 24.075, 100.0, 14.581, 16.731, 17.929, 18.419, 6.096",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
40
- "25.484, 43.726, 52.35, 77.527","100.0, 18.352, 7.577, 7.292",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
41
- "35.261, 50.057, 50.887, 57.339, 66.486, 69.884, 81.887, 85.005","100.0, 17.181, 12.516, 10.694, 7.494, 12.293, 8.559, 7.143",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
42
- "22.927, 35.215, 42.773, 48.171, 56.29, 62.089, 65.37, 69.214, 73.436, 88.677","8.444, 100.0, 60.291, 11.063, 27.288, 19.677, 14.815, 10.229, 17.271, 6.67",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
43
- "16.485, 29.076, 33.858, 37.166, 46.738, 48.248, 50.586, 51.489, 54.853, 57.128, 57.682, 62.112, 84.998, 86.125","100.0, 45.748, 34.905, 26.443, 12.7, 12.151, 10.751, 10.11, 16.371, 9.056, 17.479, 5.336, 5.719, 5.566",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
44
- "22.098, 29.807, 39.668, 45.488, 51.127, 53.612, 55.336, 59.973, 61.913, 65.97, 66.587, 74.347, 74.347, 78.377, 80.104, 84.079, 84.352, 87.712","54.981, 100.0, 56.996, 32.456, 24.193, 8.943, 25.473, 11.974, 10.23, 13.398, 10.547, 10.672, 7.115, 5.569, 7.438, 5.576, 7.501, 9.943",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
45
- "38.536, 49.752, 64.639, 72.191, 82.595, 83.383, 85.733","100.0, 31.5, 35.041, 10.053, 7.064, 13.879, 6.529",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
46
- "11.503, 26.22, 30.274, 40.843, 47.456, 55.832, 58.853, 62.489, 67.875, 74.952, 81.228, 84.607","26.758, 42.061, 100.0, 51.084, 9.455, 17.523, 17.772, 8.041, 9.701, 7.308, 6.887, 5.89",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
47
- "18.672, 26.527, 29.725, 30.336, 37.868, 47.246, 49.268, 54.627, 56.109, 56.457, 63.108, 75.063, 76.008, 77.558, 79.114, 81.233, 88.5","22.924, 57.761, 26.626, 100.0, 33.087, 58.748, 27.964, 12.893, 14.412, 12.673, 13.903, 8.062, 9.41, 10.033, 6.2, 15.447, 5.18",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
48
- "28.856, 46.089, 60.301, 74.757, 79.732","100.0, 30.197, 26.625, 14.61, 6.239",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
49
- "40.777, 66.849","100.0, 33.931",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
50
- "35.287, 50.763, 63.333, 74.629, 85.335","100.0, 17.554, 35.684, 10.976, 15.709",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
51
- "9.72, 11.135, 15.972, 18.56, 19.512, 22.377, 24.709, 27.613, 29.227, 29.45, 34.232, 35.919","100.0, 37.522, 17.107, 24.337, 21.679, 7.845, 12.34, 9.363, 8.107, 7.951, 5.371, 5.208",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
52
- "32.977, 43.737, 58.091, 61.453, 61.84, 80.7, 83.975, 89.29","100.0, 23.039, 30.006, 22.508, 16.564, 7.815, 7.132, 8.427",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
53
- "39.691, 57.385, 72.032","100.0, 15.945, 30.944",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
54
- "13.742, 15.64, 22.701, 26.191, 31.581, 35.27, 39.246, 41.476, 42.733, 48.664, 49.56, 54.578","100.0, 37.441, 15.615, 21.875, 6.717, 9.937, 7.341, 6.247, 11.034, 7.422, 7.01, 5.162",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
55
- "38.503, 55.587, 69.651, 82.512","100.0, 34.112, 34.53, 10.971",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
56
- "26.865, 38.351, 55.368, 69.348, 82.133","14.809, 100.0, 34.396, 17.413, 11.023",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
57
- "18.146, 30.72, 36.768, 50.384, 55.856, 63.979, 74.76, 82.245, 87.66","14.187, 100.0, 89.313, 16.469, 38.041, 35.384, 16.143, 6.342, 20.828",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
58
- "40.356, 58.394, 73.375","100.0, 16.834, 34.033",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
59
- "25.235, 41.792, 49.462, 60.609, 66.758, 76.329, 76.393","100.0, 48.161, 31.473, 15.599, 6.261, 10.34, 7.737",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
60
- "21.043, 21.043, 31.244, 36.875, 42.84, 43.814, 49.087, 51.689, 60.885, 65.174, 65.174, 71.248, 78.476, 84.559, 88.388","48.388, 48.39, 8.415, 16.969, 28.145, 100.0, 60.353, 8.468, 6.997, 14.583, 14.584, 20.871, 18.764, 12.735, 9.982",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
61
- "33.544, 55.115, 70.497","79.833, 100.0, 19.444",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
 
1
+ Peak positions,Peak intensities,Ground truth - Crystal system,Domain,Difficulty,Type,Task,Reference,Comment,Entry ID,Source Database,Version Date,Extraction Date
2
+ "7.021, 10.191, 10.394, 11.786, 12.836, 13.212, 14.539, 14.959, 16.23, 17.373, 18.031, 20.264, 20.874, 22.395, 23.191, 24.248, 26.049","100.0, 21.338, 24.673, 9.785, 11.51, 5.036, 6.584, 5.56, 19.382, 6.635, 25.833, 5.682, 6.16, 5.996, 9.0, 12.25, 5.557",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,DIYTEM_clean,CoRE-MOF,2019,2025-04-22
3
+ "9.718, 10.666, 13.565, 15.368, 17.014, 17.985, 21.426, 25.382, 28.29","24.506, 100.0, 8.759, 13.457, 15.992, 21.927, 10.579, 7.22, 5.65",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,LAGNAK_clean,CoRE-MOF,2019,2025-04-22
4
+ "14.512, 18.234, 28.938, 29.264, 29.652, 29.891","100.0, 10.246, 13.127, 22.741, 5.861, 7.873",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,BOCTOE01_clean,CoRE-MOF,2019,2025-04-22
5
+ "5.207, 6.954, 7.525, 9.155, 10.424, 11.452, 11.912, 12.869, 13.717, 14.062, 16.876, 18.37, 21.868","8.205, 12.26, 100.0, 39.356, 20.619, 15.149, 12.614, 21.74, 13.641, 6.618, 5.362, 5.351, 5.606",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,c5ra26357c_c5ra26357c2_clean,CoRE-MOF,2019,2025-04-22
6
+ "6.114, 9.464","100.0, 8.155",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ZARVIZ_clean,CoRE-MOF,2019,2025-04-22
7
+ "7.147, 10.114, 14.041, 18.066, 25.338, 32.271, 40.686","67.934, 76.589, 100.0, 19.909, 7.697, 10.923, 6.652",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,GERWEH_clean,CoRE-MOF,2019,2025-04-22
8
+ "3.689, 6.027, 8.527, 11.084, 12.805, 14.796, 15.989, 18.147","100.0, 51.027, 28.236, 85.31, 6.028, 12.235, 8.53, 9.92",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ADASIJ_clean,CoRE-MOF,2019,2025-04-22
9
+ "4.6, 8.254, 9.693, 10.734, 12.471, 13.831, 14.561, 16.036, 16.916, 19.827","100.0, 9.392, 65.216, 21.747, 10.483, 10.278, 6.133, 7.089, 5.754, 7.53",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,WAVRAO_clean,CoRE-MOF,2019,2025-04-22
10
+ "9.103, 10.641, 11.474, 13.57, 15.733, 18.423, 19.885, 20.359, 21.029, 22.093, 23.161, 24.322, 24.937, 26.588, 27.011, 31.057, 35.073, 35.113, 40.321","52.057, 12.861, 100.0, 10.11, 21.237, 19.361, 8.9, 8.965, 33.318, 9.519, 5.905, 12.369, 8.537, 8.065, 18.574, 5.311, 6.506, 5.093, 6.344",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,TUKCUZ_clean,CoRE-MOF,2019,2025-04-22
11
+ "10.021, 13.701, 14.033, 16.614, 17.385, 17.623, 20.12, 20.239, 20.504, 20.961, 24.932, 30.38, 31.28, 31.568","100.0, 27.439, 28.647, 15.218, 36.883, 7.394, 19.407, 10.053, 15.571, 5.712, 6.684, 5.557, 5.359, 5.351",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ARUYES_clean,CoRE-MOF,2019,2025-04-22
12
+ "9.789, 15.164, 18.093, 19.65, 20.056, 34.099, 35.58","100.0, 12.694, 9.559, 7.511, 6.996, 5.121, 6.343",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,NIKZAJ01_clean,CoRE-MOF,2019,2025-04-22
13
+ "7.338, 7.801, 9.971, 13.001","100.0, 46.011, 9.156, 16.276",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ATEJOA_clean,CoRE-MOF,2019,2025-04-22
14
+ "10.163, 13.127, 17.478, 19.438, 19.804, 20.108, 20.407, 22.181, 24.579","100.0, 10.507, 6.603, 6.43, 6.138, 5.31, 11.652, 5.709, 5.009",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,DEFRIR_clean,CoRE-MOF,2019,2025-04-22
15
+ "8.332, 9.584, 15.293, 16.26, 17.03, 21.385, 22.184, 24.098, 24.454","28.803, 100.0, 7.009, 11.601, 19.301, 5.551, 5.171, 5.683, 9.284",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ETEJOD_clean,CoRE-MOF,2019,2025-04-22
16
+ "7.07, 10.004, 14.215, 16.638, 19.451, 21.318, 21.351, 21.917, 24.202, 25.688, 26.193, 26.246, 28.102, 28.555, 30.327, 32.011, 33.228, 34.828, 36.647, 40.604, 46.808, 47.992","16.448, 44.459, 100.0, 12.365, 47.58, 5.543, 8.275, 35.959, 21.621, 7.004, 22.476, 5.05, 17.635, 11.228, 16.214, 6.825, 5.001, 8.222, 10.402, 5.529, 10.085, 8.083",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,WOWHAR_clean,CoRE-MOF,2019,2025-04-22
17
+ "7.366, 12.73, 13.267, 14.304, 17.753, 18.906, 20.287, 21.492, 23.598, 25.141, 25.564, 28.062, 32.015","100.0, 74.856, 89.898, 10.332, 27.016, 9.753, 10.81, 20.818, 7.275, 9.155, 9.046, 6.799, 5.558",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,WANNIL_clean,CoRE-MOF,2019,2025-04-22
18
+ "7.632, 10.969, 12.142, 16.672, 17.514, 18.475, 20.675, 22.04, 24.107, 26.145, 27.449, 29.377","73.941, 100.0, 56.888, 14.272, 6.17, 6.038, 6.919, 10.976, 8.706, 10.816, 5.166, 5.05",triclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,BUVHEH_clean,CoRE-MOF,2019,2025-04-22
19
+ "5.202, 8.584, 11.316, 12.362, 13.614, 15.403, 16.192, 16.918, 19.252, 20.672, 21.918, 25.919, 26.639","100.0, 73.229, 15.71, 12.676, 8.849, 8.369, 23.338, 18.853, 17.485, 10.862, 8.433, 10.155, 7.515",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,acs.cgd.6b00163_UKEBOD1448508_clean,CoRE-MOF,2019,2025-04-22
20
+ "8.614, 17.276","100.0, 18.5",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,cm503311x_alf500K_clean,CoRE-MOF,2019,2025-04-22
21
+ "10.441, 17.267, 19.186, 20.97, 23.453, 24.727, 27.001, 31.682, 34.307, 39.34","100.0, 49.238, 44.967, 12.998, 5.654, 13.809, 9.224, 6.323, 31.611, 8.964",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,VAXHOR_clean,CoRE-MOF,2019,2025-04-22
22
+ "13.446, 19.06, 22.389, 27.083, 30.352, 33.329, 35.416, 38.675, 41.124, 43.458, 45.696, 49.936, 51.959, 57.725","100.0, 15.653, 11.967, 16.609, 19.672, 9.473, 8.099, 5.27, 14.334, 9.398, 6.469, 5.726, 11.305, 7.536",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,FELWAW_clean,CoRE-MOF,2019,2025-04-22
23
+ "8.848, 14.8, 17.75","100.0, 10.295, 18.189",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,IDIWIB_clean,CoRE-MOF,2019,2025-04-22
24
+ "6.675, 9.231, 9.655, 12.711, 13.33, 13.416, 14.776, 15.584, 16.476, 18.522, 18.669, 19.38, 19.556, 20.117, 20.24, 20.814, 20.927, 23.72, 23.971, 24.222, 24.744, 27.02, 27.478, 27.697","42.284, 29.177, 100.0, 31.002, 15.137, 6.586, 45.708, 31.668, 8.986, 25.241, 21.625, 27.186, 5.553, 10.378, 14.498, 10.328, 36.56, 22.058, 20.888, 12.713, 9.907, 5.843, 5.79, 5.844",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,cg200120p_si_002_clean,CoRE-MOF,2019,2025-04-22
25
+ "6.797, 18.048","100.0, 6.435",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,GUVZII_clean,CoRE-MOF,2019,2025-04-22
26
+ "13.34, 17.137, 22.833, 25.74, 28.689, 30.009, 31.948, 33.429, 34.673, 35.54, 36.977, 39.235, 40.177, 40.869, 41.922, 43.027, 43.754, 46.913, 49.257, 52.161, 56.283, 58.35, 59.112","52.967, 100.0, 45.003, 21.568, 7.329, 14.423, 27.365, 6.103, 11.533, 14.888, 21.936, 7.828, 14.289, 8.445, 14.921, 13.847, 12.659, 5.915, 11.669, 5.501, 9.841, 7.458, 6.038",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,UJOJEK02_clean,CoRE-MOF,2019,2025-04-22
27
+ "8.577, 10.944, 12.714, 13.028, 20.501, 22.358, 23.412, 27.168, 30.378, 40.177","100.0, 43.882, 48.404, 5.4, 7.354, 10.005, 5.775, 5.214, 7.275, 6.282",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,REGLOG_clean,CoRE-MOF,2019,2025-04-22
28
+ "11.263, 19.396, 22.247, 27.69, 30.567, 31.948, 34.137, 35.902, 39.377, 40.534, 42.863","100.0, 13.199, 28.571, 14.854, 5.892, 5.538, 9.5, 5.648, 5.768, 5.05, 5.048",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,LAGHIL_clean,CoRE-MOF,2019,2025-04-22
29
+ "5.968, 12.179, 13.753, 17.291, 18.513, 19.234, 26.65, 27.488","100.0, 25.722, 10.622, 8.515, 6.649, 5.11, 6.493, 5.576",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,IFAHEC_clean,CoRE-MOF,2019,2025-04-22
30
+ "8.883, 13.471, 20.652, 20.906, 22.414, 23.773, 31.721, 43.801","5.278, 100.0, 13.972, 7.582, 5.537, 6.218, 8.658, 5.348",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,DARBUU_clean,CoRE-MOF,2019,2025-04-22
31
+ "9.409, 11.356, 12.629, 15.107, 17.386, 17.924, 18.943, 19.599, 21.155, 21.75, 22.65, 25.188, 27.389, 29.753, 34.043","100.0, 60.831, 5.616, 18.459, 14.782, 10.149, 6.573, 8.162, 10.325, 7.129, 7.403, 16.087, 6.47, 5.379, 5.347",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,XUMTUV_clean,CoRE-MOF,2019,2025-04-22
32
+ "11.579, 27.802, 44.378, 53.18, 57.436, 64.12, 67.101, 71.698, 75.346, 81.302","51.698, 100.0, 32.96, 16.337, 15.203, 9.791, 19.048, 13.382, 13.707, 10.156",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-570418,Materials Project,v2018.11,2025-04-22
33
+ "29.908, 59.222, 80.991","100.0, 44.131, 18.134",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-999123,Materials Project,v2018.11,2025-04-22
34
+ "21.95, 42.76, 69.66","13.134, 100.0, 29.794",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1025033,Materials Project,v2018.11,2025-04-22
35
+ "8.575, 9.973, 13.975, 14.508, 16.545, 16.876, 21.624, 22.072, 22.571, 24.501, 25.921, 26.138, 28.59, 29.829, 29.972, 30.54, 33.426, 33.793, 36.671","100.0, 35.991, 16.822, 10.786, 22.631, 30.535, 11.781, 16.117, 15.255, 8.592, 7.433, 10.558, 8.369, 7.481, 7.387, 8.613, 5.497, 6.534, 5.196",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1096762,Materials Project,v2018.11,2025-04-22
36
+ "39.884, 57.677, 72.42","100.0, 17.128, 34.947",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-974417,Materials Project,v2018.11,2025-04-22
37
+ "28.933, 48.152, 70.47","30.032, 100.0, 14.488",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-973895,Materials Project,v2018.11,2025-04-22
38
+ "42.443, 52.633, 61.582, 69.826, 77.652","100.0, 5.516, 16.235, 6.16, 19.004",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-29633,Materials Project,v2018.11,2025-04-22
39
+ "15.728, 31.762, 36.278, 47.632, 56.624, 63.035, 68.051, 89.76","14.05, 24.075, 100.0, 14.581, 16.731, 17.929, 18.419, 6.096",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1023252,Materials Project,v2018.11,2025-04-22
40
+ "25.484, 43.726, 52.35, 77.527","100.0, 18.352, 7.577, 7.292",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-685145,Materials Project,v2018.11,2025-04-22
41
+ "35.261, 50.057, 50.887, 57.339, 66.486, 69.884, 81.887, 85.005","100.0, 17.181, 12.516, 10.694, 7.494, 12.293, 8.559, 7.143",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1066566,Materials Project,v2018.11,2025-04-22
42
+ "22.927, 35.215, 42.773, 48.171, 56.29, 62.089, 65.37, 69.214, 73.436, 88.677","8.444, 100.0, 60.291, 11.063, 27.288, 19.677, 14.815, 10.229, 17.271, 6.67",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-571296,Materials Project,v2018.11,2025-04-22
43
+ "16.485, 29.076, 33.858, 37.166, 46.738, 48.248, 50.586, 51.489, 54.853, 57.128, 57.682, 62.112, 84.998, 86.125","100.0, 45.748, 34.905, 26.443, 12.7, 12.151, 10.751, 10.11, 16.371, 9.056, 17.479, 5.336, 5.719, 5.566",monoclinic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1018891,Materials Project,v2018.11,2025-04-22
44
+ "22.098, 29.807, 39.668, 45.488, 51.127, 53.612, 55.336, 59.973, 61.913, 65.97, 66.587, 74.347, 74.347, 78.377, 80.104, 84.079, 84.352, 87.712","54.981, 100.0, 56.996, 32.456, 24.193, 8.943, 25.473, 11.974, 10.23, 13.398, 10.547, 10.672, 7.115, 5.569, 7.438, 5.576, 7.501, 9.943",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-561619,Materials Project,v2018.11,2025-04-22
45
+ "38.536, 49.752, 64.639, 72.191, 82.595, 83.383, 85.733","100.0, 31.5, 35.041, 10.053, 7.064, 13.879, 6.529",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-30359,Materials Project,v2018.11,2025-04-22
46
+ "11.503, 26.22, 30.274, 40.843, 47.456, 55.832, 58.853, 62.489, 67.875, 74.952, 81.228, 84.607","26.758, 42.061, 100.0, 51.084, 9.455, 17.523, 17.772, 8.041, 9.701, 7.308, 6.887, 5.89",trigonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-13313,Materials Project,v2018.11,2025-04-22
47
+ "18.672, 26.527, 29.725, 30.336, 37.868, 47.246, 49.268, 54.627, 56.109, 56.457, 63.108, 75.063, 76.008, 77.558, 79.114, 81.233, 88.5","22.924, 57.761, 26.626, 100.0, 33.087, 58.748, 27.964, 12.893, 14.412, 12.673, 13.903, 8.062, 9.41, 10.033, 6.2, 15.447, 5.18",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-862565,Materials Project,v2018.11,2025-04-22
48
+ "28.856, 46.089, 60.301, 74.757, 79.732","100.0, 30.197, 26.625, 14.61, 6.239",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-984050,Materials Project,v2018.11,2025-04-22
49
+ "40.777, 66.849","100.0, 33.931",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1009237,Materials Project,v2018.11,2025-04-22
50
+ "35.287, 50.763, 63.333, 74.629, 85.335","100.0, 17.554, 35.684, 10.976, 15.709",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-972530,Materials Project,v2018.11,2025-04-22
51
+ "9.72, 11.135, 15.972, 18.56, 19.512, 22.377, 24.709, 27.613, 29.227, 29.45, 34.232, 35.919","100.0, 37.522, 17.107, 24.337, 21.679, 7.845, 12.34, 9.363, 8.107, 7.951, 5.371, 5.208",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1097511,Materials Project,v2018.11,2025-04-22
52
+ "32.977, 43.737, 58.091, 61.453, 61.84, 80.7, 83.975, 89.29","100.0, 23.039, 30.006, 22.508, 16.564, 7.815, 7.132, 8.427",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-982619,Materials Project,v2018.11,2025-04-22
53
+ "39.691, 57.385, 72.032","100.0, 15.945, 30.944",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-972961,Materials Project,v2018.11,2025-04-22
54
+ "13.742, 15.64, 22.701, 26.191, 31.581, 35.27, 39.246, 41.476, 42.733, 48.664, 49.56, 54.578","100.0, 37.441, 15.615, 21.875, 6.717, 9.937, 7.341, 6.247, 11.034, 7.422, 7.01, 5.162",orthorhombic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1096594,Materials Project,v2018.11,2025-04-22
55
+ "38.503, 55.587, 69.651, 82.512","100.0, 34.112, 34.53, 10.971",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-865518,Materials Project,v2018.11,2025-04-22
56
+ "26.865, 38.351, 55.368, 69.348, 82.133","14.809, 100.0, 34.396, 17.413, 11.023",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-983312,Materials Project,v2018.11,2025-04-22
57
+ "18.146, 30.72, 36.768, 50.384, 55.856, 63.979, 74.76, 82.245, 87.66","14.187, 100.0, 89.313, 16.469, 38.041, 35.384, 16.143, 6.342, 20.828",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1025056,Materials Project,v2018.11,2025-04-22
58
+ "40.356, 58.394, 73.375","100.0, 16.834, 34.033",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-865653,Materials Project,v2018.11,2025-04-22
59
+ "25.235, 41.792, 49.462, 60.609, 66.758, 76.329, 76.393","100.0, 48.161, 31.473, 15.599, 6.261, 10.34, 7.737",cubic,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-2176,Materials Project,v2018.11,2025-04-22
60
+ "21.043, 21.043, 31.244, 36.875, 42.84, 43.814, 49.087, 51.689, 60.885, 65.174, 65.174, 71.248, 78.476, 84.559, 88.388","48.388, 48.39, 8.415, 16.969, 28.145, 100.0, 60.353, 8.468, 6.997, 14.583, 14.584, 20.871, 18.764, 12.735, 9.982",hexagonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-774,Materials Project,v2018.11,2025-04-22
61
+ "33.544, 55.115, 70.497","79.833, 100.0, 19.444",tetragonal,Materials,Hard,Advanced Reasoning,pxrd-crystal-system-classification-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1097030,Materials Project,v2018.11,2025-04-22
pxrd-lattice-prediction.csv CHANGED
@@ -1,61 +1,61 @@
1
- Peak positions,Miller indices,Crystal system,Ground truth-a,Ground truth-b,Ground truth-c,Domain,Difficulty,Type,Task,Reference,Comment
2
- "7.021, 10.191, 10.394, 11.786, 12.836, 13.212, 14.539, 14.959, 16.23, 17.373, 18.031, 20.264, 20.874, 22.395, 23.191, 24.248, 26.049","(1, 1, 0), (1, 1, 1), (0, 2, 0), (1, 0, 2), (1, 1, 2), (2, 0, 0), (2, 1, 0), (2, 1, -2), (1, 1, 3), (1, 2, -3), (2, 1, -3), (1, 3, 2), (3, 1, 0), (1, 1, -5), (2, 2, -4), (0, 3, 4), (3, 3, 0)",monoclinic,13.3294,16.202,20.283,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
3
- "9.718, 10.666, 13.565, 15.368, 17.014, 17.985, 21.426, 25.382, 28.29","(1, 0, 0), (1, 1, 1), (0, 1, -1), (0, 1, 2), (1, -1, -1), (2, 1, 1), (2, 2, 2), (1, -2, 0), (1, 1, 4)",triclinic,9.8488,10.613,12.6336,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
4
- "14.512, 18.234, 28.938, 29.264, 29.652, 29.891","(1, 1, -1), (0, 2, 0), (0, 2, 3), (2, 0, 2), (0, 3, 1), (0, 1, 4)",monoclinic,8.4258,9.271,12.824,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
5
- "5.207, 6.954, 7.525, 9.155, 10.424, 11.452, 11.912, 12.869, 13.717, 14.062, 16.876, 18.37, 21.868","(2, 0, 0), (0, 0, 2), (1, 0, 2), (2, 1, 2), (4, 0, 0), (4, 1, 1), (3, 2, 2), (4, 1, 2), (4, 3, 1), (5, 2, 0), (5, 4, 0), (1, 1, 5), (1, 0, 6)",tetragonal,33.227,33.227,24.546,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
6
- "6.114, 9.464","(1, 1, 1), (1, 0, 2)",orthorhombic,20.0376,20.874,20.9807,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
7
- "7.147, 10.114, 14.041, 18.066, 25.338, 32.271, 40.686","(1, 0, 0), (1, 1, 0), (0, 2, 2), (1, 3, 1), (0, 5, 1), (0, 6, 2), (4, 2, 0)",tetragonal,9.105,17.492,17.492,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
8
- "3.689, 6.027, 8.527, 11.084, 12.805, 14.796, 15.989, 18.147","(1, 1, 0), (2, 2, 1), (3, 2, 2), (4, 2, 2), (4, 3, 1), (5, 2, 2), (5, 4, 4), (6, 4, 3)",cubic,29.3304,29.3304,29.3304,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
9
- "4.6, 8.254, 9.693, 10.734, 12.471, 13.831, 14.561, 16.036, 16.916, 19.827","(1, 0, -1), (2, -1, -1), (2, 1, -1), (1, 1, 1), (3, 0, -2), (3, 1, -2), (3, 1, -1), (3, 1, 0), (3, 2, -3), (4, 1, -4)",trigonal,22.5627,22.5627,22.5627,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
10
- "9.103, 10.641, 11.474, 13.57, 15.733, 18.423, 19.885, 20.359, 21.029, 22.093, 23.161, 24.322, 24.937, 26.588, 27.011, 31.057, 35.073, 35.113, 40.321","(1, 0, -1), (1, 1, 0), (1, 1, 1), (1, 1, 2), (1, 2, 1), (1, 2, 2), (2, 1, 1), (1, 1, -4), (1, 2, 3), (2, 2, -1), (0, 3, 3), (1, 1, -5), (2, 1, 3), (0, 4, 2), (1, 3, -4), (2, 4, -1), (2, 0, 6), (1, 1, 7), (1, 6, 2)",monoclinic,9.812,14.283,19.572,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
11
- "10.021, 13.701, 14.033, 16.614, 17.385, 17.623, 20.12, 20.239, 20.504, 20.961, 24.932, 30.38, 31.28, 31.568","(0, 2, 0), (0, 1, 3), (1, 1, 1), (1, 1, 2), (1, 1, -3), (0, 1, 4), (0, 3, 3), (1, 1, -4), (1, 3, 1), (1, 2, 3), (1, 3, 3), (1, 5, 2), (1, 3, -6), (0, 6, 2)",monoclinic,7.08,17.3265,20.7867,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
12
- "9.789, 15.164, 18.093, 19.65, 20.056, 34.099, 35.58","(0, 1, 1), (0, 2, 0), (1, 2, -1), (2, 1, 0), (0, 1, 3), (0, 4, 2), (1, 3, 4)",monoclinic,9.8058,11.3416,14.5534,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
13
- "7.338, 7.801, 9.971, 13.001","(0, 1, 0), (1, 0, 0), (1, -1, 0), (0, 1, -2)",triclinic,9.5412,12.842,14.455,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
14
- "10.163, 13.127, 17.478, 19.438, 19.804, 20.108, 20.407, 22.181, 24.579","(1, -1, 1), (1, 1, 2), (1, -3, 1), (1, 3, 2), (2, -2, 1), (1, -1, 4), (0, 4, 1), (2, -3, 0), (1, 3, 4)",monoclinic,10.5382,17.668,20.005,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
15
- "8.332, 9.584, 15.293, 16.26, 17.03, 21.385, 22.184, 24.098, 24.454","(1, 0, 0), (1, -1, 0), (0, 0, 2), (0, 2, 0), (1, -2, 0), (1, 0, -3), (0, 1, -3), (2, 1, -3), (1, -3, 0)",triclinic,10.523,11.184,12.7,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
16
- "7.07, 10.004, 14.215, 16.638, 19.451, 21.318, 21.351, 21.917, 24.202, 25.688, 26.193, 26.246, 28.102, 28.555, 30.327, 32.011, 33.228, 34.828, 36.647, 40.604, 46.808, 47.992","(1, 1, 1), (1, 2, 1), (0, 2, 1), (2, 2, 2), (1, 1, -2), (2, 3, 2), (2, 0, -1), (1, 2, -2), (3, 2, 0), (2, 4, 1), (3, 3, 3), (3, 0, 0), (1, 2, -3), (4, 2, 2), (4, 3, 3), (2, 5, 1), (1, 1, -4), (2, 5, 3), (4, 5, 3), (5, 3, 0), (3, 6, 5), (5, 6, 5)",tetragonal,12.4616,13.9703,13.9703,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
17
- "7.366, 12.73, 13.267, 14.304, 17.753, 18.906, 20.287, 21.492, 23.598, 25.141, 25.564, 28.062, 32.015","(1, 1, 0), (0, 0, 2), (4, 0, -2), (4, 0, 0), (3, 1, 1), (0, 2, 1), (5, 1, 0), (2, 2, 1), (4, 0, 2), (7, 1, -1), (2, 2, 2), (8, 0, -4), (0, 2, 4)",monoclinic,27.574,9.776,15.557,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
18
- "7.632, 10.969, 12.142, 16.672, 17.514, 18.475, 20.675, 22.04, 24.107, 26.145, 27.449, 29.377","(0, 1, 0), (0, 1, -1), (0, 1, 1), (1, 1, -1), (1, -2, 0), (0, 2, 0), (2, -1, 1), (1, -2, 2), (1, 0, -3), (0, 1, 3), (1, -2, 3), (2, -1, -3)",triclinic,9.285,10.3698,11.735,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
19
- "5.202, 8.584, 11.316, 12.362, 13.614, 15.403, 16.192, 16.918, 19.252, 20.672, 21.918, 25.919, 26.639","(0, 2, 1), (1, 1, -1), (1, 1, 1), (0, 0, 2), (0, 2, 2), (0, 6, 0), (2, 0, 0), (1, 5, 1), (2, 4, 0), (1, 5, 2), (1, 1, 3), (3, 3, 0), (2, 8, 0)",monoclinic,10.941,33.973,14.014,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
20
- "8.614, 17.276","(0, 2, 0), (0, 3, 1)",orthorhombic,6.5688,16.3828,13.1723,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
21
- "10.441, 17.267, 19.186, 20.97, 23.453, 24.727, 27.001, 31.682, 34.307, 39.34","(2, 1, 0), (0, 2, 0), (4, 0, 0), (4, 1, 0), (3, 2, 0), (5, 1, -1), (4, 2, -1), (7, 0, -1), (4, 3, -1), (3, 0, -3)",monoclinic,19.53,9.564,6.852,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
22
- "13.446, 19.06, 22.389, 27.083, 30.352, 33.329, 35.416, 38.675, 41.124, 43.458, 45.696, 49.936, 51.959, 57.725","(3, 3, 2), (4, 3, 2), (4, 4, 4), (5, 5, 4), (6, 5, 4), (7, 3, 2), (7, 6, 4), (7, 6, 2), (8, 6, 3), (8, 7, 3), (8, 8, 7), (7, 1, -3), (10, 8, 7), (11, 4, 2)",cubic,18.625,18.625,18.625,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
23
- "8.848, 14.8, 17.75","(2, 0, 0), (1, 0, 2), (2, 1, 1)",orthorhombic,17.5185,6.875,12.168,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
24
- "6.675, 9.231, 9.655, 12.711, 13.33, 13.416, 14.776, 15.584, 16.476, 18.522, 18.669, 19.38, 19.556, 20.117, 20.24, 20.814, 20.927, 23.72, 23.971, 24.222, 24.744, 27.02, 27.478, 27.697","(1, 0, 0), (1, -1, -1), (1, 1, 0), (1, 1, -1), (2, -1, 0), (1, -2, 1), (1, 2, 1), (2, -2, 0), (0, 1, -3), (2, -2, -2), (2, 1, -1), (1, -3, 0), (2, 2, 1), (1, 1, -3), (2, -1, -3), (1, 0, -4), (3, -1, -1), (1, -2, 4), (2, -2, 4), (0, 3, -2), (1, 3, -1), (2, 3, 0), (0, 3, -3), (0, 3, 6)",monoclinic,14.1972,14.1972,22.1185,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
25
- "6.797, 18.048","(3, 0, -3, 0), (4, -1, -3, 1)",trigonal,26.0087,26.0087,6.8131,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
26
- "13.34, 17.137, 22.833, 25.74, 28.689, 30.009, 31.948, 33.429, 34.673, 35.54, 36.977, 39.235, 40.177, 40.869, 41.922, 43.027, 43.754, 46.913, 49.257, 52.161, 56.283, 58.35, 59.112","(2, 0, 0), (2, 0, 1), (3, -1, 1), (4, -2, 0), (4, -1, 1), (4, 0, 0), (4, 0, 1), (1, 0, 3), (5, -1, 0), (2, -1, 3), (4, 0, 2), (6, -3, 0), (5, -2, 2), (6, -3, 1), (6, -2, 1), (6, -1, 0), (6, -1, 1), (2, -1, 4), (3, -1, 4), (7, -1, 1), (7, -1, 2), (6, 0, 3), (8, -4, 2)",hexagonal,13.4917,13.4917,8.0644,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
27
- "8.577, 10.944, 12.714, 13.028, 20.501, 22.358, 23.412, 27.168, 30.378, 40.177","(1, 0, 0), (0, 0, 2), (0, 2, 0), (0, 2, 1), (2, 1, 1), (0, 0, 4), (2, 2, 1), (1, 3, 3), (3, 0, 2), (4, 2, 0)",orthorhombic,9.4417,13.7005,15.6523,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
28
- "11.263, 19.396, 22.247, 27.69, 30.567, 31.948, 34.137, 35.902, 39.377, 40.534, 42.863","(1, 0, -1, 1), (2, -1, -1, 0), (2, 0, -2, 0), (1, 0, -1, 5), (2, 0, -2, 4), (2, -1, -1, 5), (3, 0, -3, 0), (3, -1, -2, 4), (4, -2, -2, 0), (4, -2, -2, 2), (4, -2, -2, 3)",trigonal,9.0718,9.0718,16.891,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
29
- "5.968, 12.179, 13.753, 17.291, 18.513, 19.234, 26.65, 27.488","(2, 0, 0), (1, 2, 1), (4, 0, 0), (4, 1, 1), (2, 0, 2), (4, 2, 1), (1, 1, 3), (6, 0, 2)",orthorhombic,24.814,18.458,10.2572,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
30
- "8.883, 13.471, 20.652, 20.906, 22.414, 23.773, 31.721, 43.801","(0, 2, 0), (2, 0, 0), (0, 2, 2), (0, 4, 1), (3, 1, 0), (1, 3, -2), (2, 4, 2), (2, 8, -1)",monoclinic,12.0576,17.8073,9.7855,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
31
- "9.409, 11.356, 12.629, 15.107, 17.386, 17.924, 18.943, 19.599, 21.155, 21.75, 22.65, 25.188, 27.389, 29.753, 34.043","(1, -1, 0), (1, 0, 2), (2, 1, 1), (2, 0, 2), (2, 1, 3), (2, -1, -1), (1, 1, -2), (3, 1, 1), (2, -2, 0), (1, -1, 3), (2, 2, 4), (3, 1, 4), (2, 0, -3), (4, -1, 2), (5, 2, 4)",monoclinic,13.6831,13.6831,16.1955,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF
32
- "23.407, 34.194, 35.633, 49.759, 57.095, 57.658, 63.225, 64.392, 68.77, 74.011, 75.819","(1, -1, 0), (0, 0, 2), (2, 0, -1), (2, -1, 0), (1, 2, -3), (0, 2, -3), (1, 1, -4), (2, 2, -1), (2, 1, -4), (3, 0, 0), (1, 3, -1)",tetragonal,4.092385,4.092384,5.884054,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
33
- "16.175, 24.19, 32.683, 37.491, 43.586, 46.443, 47.735, 49.551, 53.45, 58.14, 58.714, 65.942, 70.949","(0, 0, 2), (1, 0, 2), (0, 0, 4), (1, 0, 4), (0, 2, 4), (2, 1, 3), (1, 1, 5), (2, 0, 4), (1, 0, 6), (3, 1, 1), (0, 4, 2), (3, 0, 4), (1, 4, 4)",orthorhombic,4.964773,6.346632,10.86249,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
34
- "33.675, 48.364, 60.226, 70.805, 80.737","(2, 2, 1), (2, 0, -1), (3, 3, 3), (2, 1, -2), (4, 1, 0)",cubic,5.322942,5.322942,5.322942,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
35
- "22.337, 36.879, 53.143, 66.439, 78.485","(1, 1, 0), (2, 2, 1), (3, 2, 2), (3, 3, 3), (4, 3, 2)",cubic,4.874603,4.874603,4.874603,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
36
- "41.365, 75.431","(1, 1, 1), (2, 2, 0)",cubic,3.086851,3.086851,3.086851,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
37
- "23.473, 36.262, 43.503, 60.003, 63.213, 69.172, 75.108, 76.979","(1, -1, 0), (2, 1, -1), (2, 0, 0), (3, 3, -3), (3, -1, -1), (2, -2, 1), (3, 0, 0), (4, 2, -2)",tetragonal,5.45446,5.45446,5.45446,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
38
- "31.162, 34.743, 38.977, 53.857, 54.0, 59.237, 62.149, 71.102, 75.963, 87.023","(0, 2, 0), (0, 2, -1), (2, 1, -1), (1, -1, -2), (0, 3, -1), (2, -1, -1), (4, 2, 2), (1, -1, -3), (4, 4, 3), (5, 4, 3)",tetragonal,5.957452,5.97435,5.974351,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
39
- "20.206, 33.292, 47.796, 59.493, 69.908, 79.664","(1, 1, 0), (2, 2, 1), (3, 2, 2), (3, 3, 3), (4, 3, 2), (4, 4, 3)",cubic,5.382426,5.382426,5.382426,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
40
- "11.171, 12.608, 18.5, 21.121, 22.451, 25.373, 28.634, 31.585, 33.242, 33.956, 39.835, 43.974, 44.68","(1, 0, -1), (1, -1, 0), (1, -1, -1), (2, 1, -2), (2, 0, -2), (2, -2, 0), (3, 1, -2), (3, 1, -3), (3, 2, -3), (3, 0, -3), (0, 0, 3), (2, -4, 2), (4, 0, 0)",orthorhombic,9.726086,9.726086,9.726086,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
41
- "33.903, 48.702, 60.662, 81.377","(1, 1, 1), (2, 1, 0), (2, 2, 0), (3, 1, 1)",cubic,3.739359,3.739359,3.739359,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
42
- "22.809, 39.191, 57.381, 63.796, 77.49, 84.886","(1, -1, 0, 0), (2, -1, -1, 0), (2, 0, -2, 1), (3, -1, -2, 0), (3, -3, 0, 0), (1, -1, 0, 2)",orthorhombic,4.337696,4.337696,2.395898,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
43
- "39.05, 56.413, 70.743","(1, 1, 1), (2, 1, 0), (2, 2, 0)",cubic,3.262115,3.262115,3.262115,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
44
- "42.372, 50.521, 71.378, 74.241, 83.925, 89.406","(2, 1, -1), (2, 0, 0), (3, 3, -3), (1, 1, 1), (2, -2, 1), (3, 0, 0)",tetragonal,4.642272,4.642272,4.642272,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
45
- "33.553, 39.558, 39.6, 39.629, 41.424, 59.991, 64.033, 64.075, 64.095, 64.117, 64.168, 70.518, 80.38, 84.024, 84.046, 84.104, 84.144, 85.232, 85.294, 85.368","(2, 1, 1), (2, 1, 0), (1, -1, -1), (2, 1, 2), (2, 2, 2), (0, 3, 1), (3, 2, 0), (0, 3, 0), (3, 3, 3), (1, -2, -2), (3, 1, 3), (4, 2, 2), (4, 3, 1), (0, 4, 1), (4, 0, 1), (3, 4, 4), (1, 1, -3), (2, 4, 0), (2, -2, -2), (4, 2, 4)",trigonal,5.340372,5.341815,5.327266,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
46
- "8.364, 9.655, 13.682, 16.047, 16.773, 19.379, 20.796, 21.155, 23.799, 24.984, 25.26, 27.793, 29.27, 31.096, 34.119, 35.881, 36.903","(1, 1, 0), (2, 1, 1), (2, 1, 0), (2, 0, 0), (2, 2, 0), (3, 1, 1), (3, 2, 1), (2, 1, -1), (3, 0, 0), (1, -2, -2), (0, 3, 0), (4, 1, 1), (4, 3, 1), (4, 2, 0), (3, 0, -2), (3, -1, -2), (4, 2, -1)",orthorhombic,13.47559,13.08439,13.08439,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
47
- "27.882, 54.946, 74.645","(1, 1, 0), (2, 2, 2), (2, 1, -1)",cubic,3.919054,3.919054,3.919054,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
48
- "35.657, 51.315, 64.052","(1, 1, 1), (2, 1, 0), (2, 2, 0)",cubic,3.56089,3.56089,3.56089,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
49
- "44.225, 64.329, 81.384","(1, 1, 2), (2, 0, -1), (3, 2, 3)",cubic,4.095985,4.095985,4.095984,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
50
- "22.022, 31.488, 44.915, 46.794, 50.957, 60.959, 65.956, 70.644, 74.392, 87.731","(0, 1, 0), (1, 1, 0), (1, 1, 2), (0, 1, 4), (0, 2, 3), (2, -1, 4), (2, 1, 2), (1, 2, 3), (0, 3, 2), (2, -4, 2)",hexagonal,4.61828,4.62032,8.072461,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
51
- "20.11, 31.841, 35.588, 51.212, 54.207, 61.578, 66.542, 84.122, 86.21, 88.898","(1, -1, 0), (2, 1, -1), (2, 2, -2), (3, 2, -2), (3, -1, -1), (3, 0, 0), (4, 2, -3), (4, 4, -4), (5, 0, -2), (4, -2, 0)",tetragonal,5.79205,5.79205,5.79205,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
52
- "9.585, 11.072, 18.055, 18.412, 19.238, 24.002, 24.274, 24.649, 27.094, 27.338, 28.799, 29.031, 31.456, 32.336, 32.957, 36.128, 36.578, 39.603, 41.651","(1, -1, 0), (1, -1, 1), (2, -1, -1), (2, 0, 0), (2, -2, 0), (3, 0, -2), (2, -2, 1), (2, -2, -1), (3, -1, -2), (3, -2, 0), (3, 2, -2), (3, 2, -3), (2, -2, -2), (4, -1, -1), (4, 1, -2), (4, 1, -1), (4, -1, -3), (3, -3, 2), (5, 1, -2)",orthorhombic,11.37889,11.37889,11.37889,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
53
- "27.412, 33.667, 35.849, 38.303, 44.442, 51.092, 53.041, 56.317, 56.711, 58.337, 61.532, 64.946, 66.029, 66.453, 69.001, 70.786, 71.521, 82.011, 87.099, 89.418","(1, 0, 0), (0, 2, -1), (1, -2, 0), (1, 0, -2), (1, 0, 2), (1, -3, 1), (2, -1, 0), (1, -3, 2), (2, -1, 1), (2, 0, -1), (0, 3, 1), (0, 3, -3), (2, -3, 1), (0, 1, -4), (0, 0, 4), (2, -3, 2), (1, 1, 3), (0, 4, 1), (0, 1, -5), (2, 2, -3)",monoclinic,3.400958,5.469181,5.564596,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
54
- "32.831, 42.659, 46.988, 54.516, 58.504, 65.118, 68.831, 78.288, 84.185","(2, 0, -2, 0), (1, 0, -1, 3), (3, -2, -1, 0), (2, 0, -2, 3), (3, -3, 0, 0), (3, 0, -3, 2), (4, -2, -2, 0), (4, -1, -3, 2), (3, -4, 1, 3)",trigonal,5.455969,5.45597,6.732961,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
55
- "40.697, 69.2, 83.496","(2, 0, 0), (3, 0, 0), (2, 2, 2)",cubic,3.839933,3.839933,3.839933,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
56
- "25.114, 34.068, 45.582, 51.549, 65.46, 79.984","(0, 0, 2), (2, -1, 0), (2, 0, 1), (0, 0, 4), (2, -1, 4), (3, -1, 4)",hexagonal,4.798143,4.798143,6.801127,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
57
- "31.988, 66.125, 73.19","(1, 0, 1), (1, 1, 1), (2, -2, 1)",hexagonal,3.230731,3.230731,2.91653,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
58
- "10.496, 11.762, 17.433, 19.733, 21.081, 23.65, 26.95, 27.916, 29.532, 30.986, 31.852, 33.513, 41.176, 44.708","(1, 0, -1), (1, -1, 0), (2, 0, -1), (1, 2, -1), (2, -1, -1), (2, -2, 0), (3, 1, -2), (2, -2, 1), (2, -1, -2), (2, 3, -2), (3, -1, -2), (3, 0, -3), (1, -3, -1), (3, 2, 0)",orthorhombic,10.15433,10.15433,10.15433,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
59
- "35.407, 50.942, 63.566, 74.917, 85.683","(2, 1, 0), (3, 2, 2), (3, 3, 1), (4, 2, 1), (4, 1, 0)",cubic,5.070285,5.070285,5.070285,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
60
- "14.219, 31.573, 49.622, 52.636, 65.928, 75.244, 80.93, 86.806","(1, 0, -1, 0), (1, 0, -1, 2), (2, -1, -1, 1), (2, 0, -2, 0), (1, 0, -1, 4), (0, 0, 0, 5), (3, -1, -2, 1), (2, 1, -3, 2)",trigonal,3.674306,3.674306,6.228832,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
61
- "36.207, 60.985, 73.027","(2, 0, 0), (3, 0, 0), (2, 2, 2)",cubic,4.297151,4.297151,4.297151,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound
 
1
+ Peak positions,Miller indices,Crystal system,Ground truth-a,Ground truth-b,Ground truth-c,Domain,Difficulty,Type,Task,Reference,Comment,Entry ID,Source Database,Version Date,Extraction Date
2
+ "7.021, 10.191, 10.394, 11.786, 12.836, 13.212, 14.539, 14.959, 16.23, 17.373, 18.031, 20.264, 20.874, 22.395, 23.191, 24.248, 26.049","(1, 1, 0), (1, 1, 1), (0, 2, 0), (1, 0, 2), (1, 1, 2), (2, 0, 0), (2, 1, 0), (2, 1, -2), (1, 1, 3), (1, 2, -3), (2, 1, -3), (1, 3, 2), (3, 1, 0), (1, 1, -5), (2, 2, -4), (0, 3, 4), (3, 3, 0)",monoclinic,13.3294,16.202,20.283,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,DIYTEM_clean,CoRE-MOF,2019,2025-04-22
3
+ "9.718, 10.666, 13.565, 15.368, 17.014, 17.985, 21.426, 25.382, 28.29","(1, 0, 0), (1, 1, 1), (0, 1, -1), (0, 1, 2), (1, -1, -1), (2, 1, 1), (2, 2, 2), (1, -2, 0), (1, 1, 4)",triclinic,9.8488,10.613,12.6336,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,LAGNAK_clean,CoRE-MOF,2019,2025-04-22
4
+ "14.512, 18.234, 28.938, 29.264, 29.652, 29.891","(1, 1, -1), (0, 2, 0), (0, 2, 3), (2, 0, 2), (0, 3, 1), (0, 1, 4)",monoclinic,8.4258,9.271,12.824,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,BOCTOE01_clean,CoRE-MOF,2019,2025-04-22
5
+ "5.207, 6.954, 7.525, 9.155, 10.424, 11.452, 11.912, 12.869, 13.717, 14.062, 16.876, 18.37, 21.868","(2, 0, 0), (0, 0, 2), (1, 0, 2), (2, 1, 2), (4, 0, 0), (4, 1, 1), (3, 2, 2), (4, 1, 2), (4, 3, 1), (5, 2, 0), (5, 4, 0), (1, 1, 5), (1, 0, 6)",tetragonal,33.227,33.227,24.546,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,c5ra26357c_c5ra26357c2_clean,CoRE-MOF,2019,2025-04-22
6
+ "6.114, 9.464","(1, 1, 1), (1, 0, 2)",orthorhombic,20.0376,20.874,20.9807,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ZARVIZ_clean,CoRE-MOF,2019,2025-04-22
7
+ "7.147, 10.114, 14.041, 18.066, 25.338, 32.271, 40.686","(1, 0, 0), (1, 1, 0), (0, 2, 2), (1, 3, 1), (0, 5, 1), (0, 6, 2), (4, 2, 0)",tetragonal,9.105,17.492,17.492,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,GERWEH_clean,CoRE-MOF,2019,2025-04-22
8
+ "3.689, 6.027, 8.527, 11.084, 12.805, 14.796, 15.989, 18.147","(1, 1, 0), (2, 2, 1), (3, 2, 2), (4, 2, 2), (4, 3, 1), (5, 2, 2), (5, 4, 4), (6, 4, 3)",cubic,29.3304,29.3304,29.3304,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ADASIJ_clean,CoRE-MOF,2019,2025-04-22
9
+ "4.6, 8.254, 9.693, 10.734, 12.471, 13.831, 14.561, 16.036, 16.916, 19.827","(1, 0, -1), (2, -1, -1), (2, 1, -1), (1, 1, 1), (3, 0, -2), (3, 1, -2), (3, 1, -1), (3, 1, 0), (3, 2, -3), (4, 1, -4)",trigonal,22.5627,22.5627,22.5627,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,WAVRAO_clean,CoRE-MOF,2019,2025-04-22
10
+ "9.103, 10.641, 11.474, 13.57, 15.733, 18.423, 19.885, 20.359, 21.029, 22.093, 23.161, 24.322, 24.937, 26.588, 27.011, 31.057, 35.073, 35.113, 40.321","(1, 0, -1), (1, 1, 0), (1, 1, 1), (1, 1, 2), (1, 2, 1), (1, 2, 2), (2, 1, 1), (1, 1, -4), (1, 2, 3), (2, 2, -1), (0, 3, 3), (1, 1, -5), (2, 1, 3), (0, 4, 2), (1, 3, -4), (2, 4, -1), (2, 0, 6), (1, 1, 7), (1, 6, 2)",monoclinic,9.812,14.283,19.572,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,TUKCUZ_clean,CoRE-MOF,2019,2025-04-22
11
+ "10.021, 13.701, 14.033, 16.614, 17.385, 17.623, 20.12, 20.239, 20.504, 20.961, 24.932, 30.38, 31.28, 31.568","(0, 2, 0), (0, 1, 3), (1, 1, 1), (1, 1, 2), (1, 1, -3), (0, 1, 4), (0, 3, 3), (1, 1, -4), (1, 3, 1), (1, 2, 3), (1, 3, 3), (1, 5, 2), (1, 3, -6), (0, 6, 2)",monoclinic,7.08,17.3265,20.7867,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ARUYES_clean,CoRE-MOF,2019,2025-04-22
12
+ "9.789, 15.164, 18.093, 19.65, 20.056, 34.099, 35.58","(0, 1, 1), (0, 2, 0), (1, 2, -1), (2, 1, 0), (0, 1, 3), (0, 4, 2), (1, 3, 4)",monoclinic,9.8058,11.3416,14.5534,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,NIKZAJ01_clean,CoRE-MOF,2019,2025-04-22
13
+ "7.338, 7.801, 9.971, 13.001","(0, 1, 0), (1, 0, 0), (1, -1, 0), (0, 1, -2)",triclinic,9.5412,12.842,14.455,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ATEJOA_clean,CoRE-MOF,2019,2025-04-22
14
+ "10.163, 13.127, 17.478, 19.438, 19.804, 20.108, 20.407, 22.181, 24.579","(1, -1, 1), (1, 1, 2), (1, -3, 1), (1, 3, 2), (2, -2, 1), (1, -1, 4), (0, 4, 1), (2, -3, 0), (1, 3, 4)",monoclinic,10.5382,17.668,20.005,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,DEFRIR_clean,CoRE-MOF,2019,2025-04-22
15
+ "8.332, 9.584, 15.293, 16.26, 17.03, 21.385, 22.184, 24.098, 24.454","(1, 0, 0), (1, -1, 0), (0, 0, 2), (0, 2, 0), (1, -2, 0), (1, 0, -3), (0, 1, -3), (2, 1, -3), (1, -3, 0)",triclinic,10.523,11.184,12.7,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,ETEJOD_clean,CoRE-MOF,2019,2025-04-22
16
+ "7.07, 10.004, 14.215, 16.638, 19.451, 21.318, 21.351, 21.917, 24.202, 25.688, 26.193, 26.246, 28.102, 28.555, 30.327, 32.011, 33.228, 34.828, 36.647, 40.604, 46.808, 47.992","(1, 1, 1), (1, 2, 1), (0, 2, 1), (2, 2, 2), (1, 1, -2), (2, 3, 2), (2, 0, -1), (1, 2, -2), (3, 2, 0), (2, 4, 1), (3, 3, 3), (3, 0, 0), (1, 2, -3), (4, 2, 2), (4, 3, 3), (2, 5, 1), (1, 1, -4), (2, 5, 3), (4, 5, 3), (5, 3, 0), (3, 6, 5), (5, 6, 5)",tetragonal,12.4616,13.9703,13.9703,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,WOWHAR_clean,CoRE-MOF,2019,2025-04-22
17
+ "7.366, 12.73, 13.267, 14.304, 17.753, 18.906, 20.287, 21.492, 23.598, 25.141, 25.564, 28.062, 32.015","(1, 1, 0), (0, 0, 2), (4, 0, -2), (4, 0, 0), (3, 1, 1), (0, 2, 1), (5, 1, 0), (2, 2, 1), (4, 0, 2), (7, 1, -1), (2, 2, 2), (8, 0, -4), (0, 2, 4)",monoclinic,27.574,9.776,15.557,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,WANNIL_clean,CoRE-MOF,2019,2025-04-22
18
+ "7.632, 10.969, 12.142, 16.672, 17.514, 18.475, 20.675, 22.04, 24.107, 26.145, 27.449, 29.377","(0, 1, 0), (0, 1, -1), (0, 1, 1), (1, 1, -1), (1, -2, 0), (0, 2, 0), (2, -1, 1), (1, -2, 2), (1, 0, -3), (0, 1, 3), (1, -2, 3), (2, -1, -3)",triclinic,9.285,10.3698,11.735,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,BUVHEH_clean,CoRE-MOF,2019,2025-04-22
19
+ "5.202, 8.584, 11.316, 12.362, 13.614, 15.403, 16.192, 16.918, 19.252, 20.672, 21.918, 25.919, 26.639","(0, 2, 1), (1, 1, -1), (1, 1, 1), (0, 0, 2), (0, 2, 2), (0, 6, 0), (2, 0, 0), (1, 5, 1), (2, 4, 0), (1, 5, 2), (1, 1, 3), (3, 3, 0), (2, 8, 0)",monoclinic,10.941,33.973,14.014,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,acs.cgd.6b00163_UKEBOD1448508_clean,CoRE-MOF,2019,2025-04-22
20
+ "8.614, 17.276","(0, 2, 0), (0, 3, 1)",orthorhombic,6.5688,16.3828,13.1723,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,cm503311x_alf500K_clean,CoRE-MOF,2019,2025-04-22
21
+ "10.441, 17.267, 19.186, 20.97, 23.453, 24.727, 27.001, 31.682, 34.307, 39.34","(2, 1, 0), (0, 2, 0), (4, 0, 0), (4, 1, 0), (3, 2, 0), (5, 1, -1), (4, 2, -1), (7, 0, -1), (4, 3, -1), (3, 0, -3)",monoclinic,19.53,9.564,6.852,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,VAXHOR_clean,CoRE-MOF,2019,2025-04-22
22
+ "13.446, 19.06, 22.389, 27.083, 30.352, 33.329, 35.416, 38.675, 41.124, 43.458, 45.696, 49.936, 51.959, 57.725","(3, 3, 2), (4, 3, 2), (4, 4, 4), (5, 5, 4), (6, 5, 4), (7, 3, 2), (7, 6, 4), (7, 6, 2), (8, 6, 3), (8, 7, 3), (8, 8, 7), (7, 1, -3), (10, 8, 7), (11, 4, 2)",cubic,18.625,18.625,18.625,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,FELWAW_clean,CoRE-MOF,2019,2025-04-22
23
+ "8.848, 14.8, 17.75","(2, 0, 0), (1, 0, 2), (2, 1, 1)",orthorhombic,17.5185,6.875,12.168,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,IDIWIB_clean,CoRE-MOF,2019,2025-04-22
24
+ "6.675, 9.231, 9.655, 12.711, 13.33, 13.416, 14.776, 15.584, 16.476, 18.522, 18.669, 19.38, 19.556, 20.117, 20.24, 20.814, 20.927, 23.72, 23.971, 24.222, 24.744, 27.02, 27.478, 27.697","(1, 0, 0), (1, -1, -1), (1, 1, 0), (1, 1, -1), (2, -1, 0), (1, -2, 1), (1, 2, 1), (2, -2, 0), (0, 1, -3), (2, -2, -2), (2, 1, -1), (1, -3, 0), (2, 2, 1), (1, 1, -3), (2, -1, -3), (1, 0, -4), (3, -1, -1), (1, -2, 4), (2, -2, 4), (0, 3, -2), (1, 3, -1), (2, 3, 0), (0, 3, -3), (0, 3, 6)",monoclinic,14.1972,14.1972,22.1185,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,cg200120p_si_002_clean,CoRE-MOF,2019,2025-04-22
25
+ "6.797, 18.048","(3, 0, -3, 0), (4, -1, -3, 1)",trigonal,26.0087,26.0087,6.8131,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,GUVZII_clean,CoRE-MOF,2019,2025-04-22
26
+ "13.34, 17.137, 22.833, 25.74, 28.689, 30.009, 31.948, 33.429, 34.673, 35.54, 36.977, 39.235, 40.177, 40.869, 41.922, 43.027, 43.754, 46.913, 49.257, 52.161, 56.283, 58.35, 59.112","(2, 0, 0), (2, 0, 1), (3, -1, 1), (4, -2, 0), (4, -1, 1), (4, 0, 0), (4, 0, 1), (1, 0, 3), (5, -1, 0), (2, -1, 3), (4, 0, 2), (6, -3, 0), (5, -2, 2), (6, -3, 1), (6, -2, 1), (6, -1, 0), (6, -1, 1), (2, -1, 4), (3, -1, 4), (7, -1, 1), (7, -1, 2), (6, 0, 3), (8, -4, 2)",hexagonal,13.4917,13.4917,8.0644,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,UJOJEK02_clean,CoRE-MOF,2019,2025-04-22
27
+ "8.577, 10.944, 12.714, 13.028, 20.501, 22.358, 23.412, 27.168, 30.378, 40.177","(1, 0, 0), (0, 0, 2), (0, 2, 0), (0, 2, 1), (2, 1, 1), (0, 0, 4), (2, 2, 1), (1, 3, 3), (3, 0, 2), (4, 2, 0)",orthorhombic,9.4417,13.7005,15.6523,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,REGLOG_clean,CoRE-MOF,2019,2025-04-22
28
+ "11.263, 19.396, 22.247, 27.69, 30.567, 31.948, 34.137, 35.902, 39.377, 40.534, 42.863","(1, 0, -1, 1), (2, -1, -1, 0), (2, 0, -2, 0), (1, 0, -1, 5), (2, 0, -2, 4), (2, -1, -1, 5), (3, 0, -3, 0), (3, -1, -2, 4), (4, -2, -2, 0), (4, -2, -2, 2), (4, -2, -2, 3)",trigonal,9.0718,9.0718,16.891,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,LAGHIL_clean,CoRE-MOF,2019,2025-04-22
29
+ "5.968, 12.179, 13.753, 17.291, 18.513, 19.234, 26.65, 27.488","(2, 0, 0), (1, 2, 1), (4, 0, 0), (4, 1, 1), (2, 0, 2), (4, 2, 1), (1, 1, 3), (6, 0, 2)",orthorhombic,24.814,18.458,10.2572,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,IFAHEC_clean,CoRE-MOF,2019,2025-04-22
30
+ "8.883, 13.471, 20.652, 20.906, 22.414, 23.773, 31.721, 43.801","(0, 2, 0), (2, 0, 0), (0, 2, 2), (0, 4, 1), (3, 1, 0), (1, 3, -2), (2, 4, 2), (2, 8, -1)",monoclinic,12.0576,17.8073,9.7855,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,DARBUU_clean,CoRE-MOF,2019,2025-04-22
31
+ "9.409, 11.356, 12.629, 15.107, 17.386, 17.924, 18.943, 19.599, 21.155, 21.75, 22.65, 25.188, 27.389, 29.753, 34.043","(1, -1, 0), (1, 0, 2), (2, 1, 1), (2, 0, 2), (2, 1, 3), (2, -1, -1), (1, 1, -2), (3, 1, 1), (2, -2, 0), (1, -1, 3), (2, 2, 4), (3, 1, 4), (2, 0, -3), (4, -1, 2), (5, 2, 4)",monoclinic,13.6831,13.6831,16.1955,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-mof,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835,MOF,XUMTUV_clean,CoRE-MOF,2019,2025-04-22
32
+ "23.407, 34.194, 35.633, 49.759, 57.095, 57.658, 63.225, 64.392, 68.77, 74.011, 75.819","(1, -1, 0), (0, 0, 2), (2, 0, -1), (2, -1, 0), (1, 2, -3), (0, 2, -3), (1, 1, -4), (2, 2, -1), (2, 1, -4), (3, 0, 0), (1, 3, -1)",tetragonal,4.092385,4.092384,5.884054,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-570680,Materials Project,v2018.11,2025-04-22
33
+ "16.175, 24.19, 32.683, 37.491, 43.586, 46.443, 47.735, 49.551, 53.45, 58.14, 58.714, 65.942, 70.949","(0, 0, 2), (1, 0, 2), (0, 0, 4), (1, 0, 4), (0, 2, 4), (2, 1, 3), (1, 1, 5), (2, 0, 4), (1, 0, 6), (3, 1, 1), (0, 4, 2), (3, 0, 4), (1, 4, 4)",orthorhombic,4.964773,6.346632,10.86249,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1022978,Materials Project,v2018.11,2025-04-22
34
+ "33.675, 48.364, 60.226, 70.805, 80.737","(2, 2, 1), (2, 0, -1), (3, 3, 3), (2, 1, -2), (4, 1, 0)",cubic,5.322942,5.322942,5.322942,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-865099,Materials Project,v2018.11,2025-04-22
35
+ "22.337, 36.879, 53.143, 66.439, 78.485","(1, 1, 0), (2, 2, 1), (3, 2, 2), (3, 3, 3), (4, 3, 2)",cubic,4.874603,4.874603,4.874603,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1018017,Materials Project,v2018.11,2025-04-22
36
+ "41.365, 75.431","(1, 1, 1), (2, 2, 0)",cubic,3.086851,3.086851,3.086851,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1172,Materials Project,v2018.11,2025-04-22
37
+ "23.473, 36.262, 43.503, 60.003, 63.213, 69.172, 75.108, 76.979","(1, -1, 0), (2, 1, -1), (2, 0, 0), (3, 3, -3), (3, -1, -1), (2, -2, 1), (3, 0, 0), (4, 2, -2)",tetragonal,5.45446,5.45446,5.45446,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-975452,Materials Project,v2018.11,2025-04-22
38
+ "31.162, 34.743, 38.977, 53.857, 54.0, 59.237, 62.149, 71.102, 75.963, 87.023","(0, 2, 0), (0, 2, -1), (2, 1, -1), (1, -1, -2), (0, 3, -1), (2, -1, -1), (4, 2, 2), (1, -1, -3), (4, 4, 3), (5, 4, 3)",tetragonal,5.957452,5.97435,5.974351,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1148,Materials Project,v2018.11,2025-04-22
39
+ "20.206, 33.292, 47.796, 59.493, 69.908, 79.664","(1, 1, 0), (2, 2, 1), (3, 2, 2), (3, 3, 3), (4, 3, 2), (4, 4, 3)",cubic,5.382426,5.382426,5.382426,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-975650,Materials Project,v2018.11,2025-04-22
40
+ "11.171, 12.608, 18.5, 21.121, 22.451, 25.373, 28.634, 31.585, 33.242, 33.956, 39.835, 43.974, 44.68","(1, 0, -1), (1, -1, 0), (1, -1, -1), (2, 1, -2), (2, 0, -2), (2, -2, 0), (3, 1, -2), (3, 1, -3), (3, 2, -3), (3, 0, -3), (0, 0, 3), (2, -4, 2), (4, 0, 0)",orthorhombic,9.726086,9.726086,9.726086,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1097654,Materials Project,v2018.11,2025-04-22
41
+ "33.903, 48.702, 60.662, 81.377","(1, 1, 1), (2, 1, 0), (2, 2, 0), (3, 1, 1)",cubic,3.739359,3.739359,3.739359,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-973891,Materials Project,v2018.11,2025-04-22
42
+ "22.809, 39.191, 57.381, 63.796, 77.49, 84.886","(1, -1, 0, 0), (2, -1, -1, 0), (2, 0, -2, 1), (3, -1, -2, 0), (3, -3, 0, 0), (1, -1, 0, 2)",orthorhombic,4.337696,4.337696,2.395898,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1097884,Materials Project,v2018.11,2025-04-22
43
+ "39.05, 56.413, 70.743","(1, 1, 1), (2, 1, 0), (2, 2, 0)",cubic,3.262115,3.262115,3.262115,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1002122,Materials Project,v2018.11,2025-04-22
44
+ "42.372, 50.521, 71.378, 74.241, 83.925, 89.406","(2, 1, -1), (2, 0, 0), (3, 3, -3), (1, 1, 1), (2, -2, 1), (3, 0, 0)",tetragonal,4.642272,4.642272,4.642272,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-971941,Materials Project,v2018.11,2025-04-22
45
+ "33.553, 39.558, 39.6, 39.629, 41.424, 59.991, 64.033, 64.075, 64.095, 64.117, 64.168, 70.518, 80.38, 84.024, 84.046, 84.104, 84.144, 85.232, 85.294, 85.368","(2, 1, 1), (2, 1, 0), (1, -1, -1), (2, 1, 2), (2, 2, 2), (0, 3, 1), (3, 2, 0), (0, 3, 0), (3, 3, 3), (1, -2, -2), (3, 1, 3), (4, 2, 2), (4, 3, 1), (0, 4, 1), (4, 0, 1), (3, 4, 4), (1, 1, -3), (2, 4, 0), (2, -2, -2), (4, 2, 4)",trigonal,5.340372,5.341815,5.327266,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-646926,Materials Project,v2018.11,2025-04-22
46
+ "8.364, 9.655, 13.682, 16.047, 16.773, 19.379, 20.796, 21.155, 23.799, 24.984, 25.26, 27.793, 29.27, 31.096, 34.119, 35.881, 36.903","(1, 1, 0), (2, 1, 1), (2, 1, 0), (2, 0, 0), (2, 2, 0), (3, 1, 1), (3, 2, 1), (2, 1, -1), (3, 0, 0), (1, -2, -2), (0, 3, 0), (4, 1, 1), (4, 3, 1), (4, 2, 0), (3, 0, -2), (3, -1, -2), (4, 2, -1)",orthorhombic,13.47559,13.08439,13.08439,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1093616,Materials Project,v2018.11,2025-04-22
47
+ "27.882, 54.946, 74.645","(1, 1, 0), (2, 2, 2), (2, 1, -1)",cubic,3.919054,3.919054,3.919054,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1006880,Materials Project,v2018.11,2025-04-22
48
+ "35.657, 51.315, 64.052","(1, 1, 1), (2, 1, 0), (2, 2, 0)",cubic,3.56089,3.56089,3.56089,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1001917,Materials Project,v2018.11,2025-04-22
49
+ "44.225, 64.329, 81.384","(1, 1, 2), (2, 0, -1), (3, 2, 3)",cubic,4.095985,4.095985,4.095984,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-20145,Materials Project,v2018.11,2025-04-22
50
+ "22.022, 31.488, 44.915, 46.794, 50.957, 60.959, 65.956, 70.644, 74.392, 87.731","(0, 1, 0), (1, 1, 0), (1, 1, 2), (0, 1, 4), (0, 2, 3), (2, -1, 4), (2, 1, 2), (1, 2, 3), (0, 3, 2), (2, -4, 2)",hexagonal,4.61828,4.62032,8.072461,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1018900,Materials Project,v2018.11,2025-04-22
51
+ "20.11, 31.841, 35.588, 51.212, 54.207, 61.578, 66.542, 84.122, 86.21, 88.898","(1, -1, 0), (2, 1, -1), (2, 2, -2), (3, 2, -2), (3, -1, -1), (3, 0, 0), (4, 2, -3), (4, 4, -4), (5, 0, -2), (4, -2, 0)",tetragonal,5.79205,5.79205,5.79205,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-971718,Materials Project,v2018.11,2025-04-22
52
+ "9.585, 11.072, 18.055, 18.412, 19.238, 24.002, 24.274, 24.649, 27.094, 27.338, 28.799, 29.031, 31.456, 32.336, 32.957, 36.128, 36.578, 39.603, 41.651","(1, -1, 0), (1, -1, 1), (2, -1, -1), (2, 0, 0), (2, -2, 0), (3, 0, -2), (2, -2, 1), (2, -2, -1), (3, -1, -2), (3, -2, 0), (3, 2, -2), (3, 2, -3), (2, -2, -2), (4, -1, -1), (4, 1, -2), (4, 1, -1), (4, -1, -3), (3, -3, 2), (5, 1, -2)",orthorhombic,11.37889,11.37889,11.37889,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1097187,Materials Project,v2018.11,2025-04-22
53
+ "27.412, 33.667, 35.849, 38.303, 44.442, 51.092, 53.041, 56.317, 56.711, 58.337, 61.532, 64.946, 66.029, 66.453, 69.001, 70.786, 71.521, 82.011, 87.099, 89.418","(1, 0, 0), (0, 2, -1), (1, -2, 0), (1, 0, -2), (1, 0, 2), (1, -3, 1), (2, -1, 0), (1, -3, 2), (2, -1, 1), (2, 0, -1), (0, 3, 1), (0, 3, -3), (2, -3, 1), (0, 1, -4), (0, 0, 4), (2, -3, 2), (1, 1, 3), (0, 4, 1), (0, 1, -5), (2, 2, -3)",monoclinic,3.400958,5.469181,5.564596,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1025266,Materials Project,v2018.11,2025-04-22
54
+ "32.831, 42.659, 46.988, 54.516, 58.504, 65.118, 68.831, 78.288, 84.185","(2, 0, -2, 0), (1, 0, -1, 3), (3, -2, -1, 0), (2, 0, -2, 3), (3, -3, 0, 0), (3, 0, -3, 2), (4, -2, -2, 0), (4, -1, -3, 2), (3, -4, 1, 3)",trigonal,5.455969,5.45597,6.732961,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-579628,Materials Project,v2018.11,2025-04-22
55
+ "40.697, 69.2, 83.496","(2, 0, 0), (3, 0, 0), (2, 2, 2)",cubic,3.839933,3.839933,3.839933,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-10373,Materials Project,v2018.11,2025-04-22
56
+ "25.114, 34.068, 45.582, 51.549, 65.46, 79.984","(0, 0, 2), (2, -1, 0), (2, 0, 1), (0, 0, 4), (2, -1, 4), (3, -1, 4)",hexagonal,4.798143,4.798143,6.801127,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1077097,Materials Project,v2018.11,2025-04-22
57
+ "31.988, 66.125, 73.19","(1, 0, 1), (1, 1, 1), (2, -2, 1)",hexagonal,3.230731,3.230731,2.91653,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1008832,Materials Project,v2018.11,2025-04-22
58
+ "10.496, 11.762, 17.433, 19.733, 21.081, 23.65, 26.95, 27.916, 29.532, 30.986, 31.852, 33.513, 41.176, 44.708","(1, 0, -1), (1, -1, 0), (2, 0, -1), (1, 2, -1), (2, -1, -1), (2, -2, 0), (3, 1, -2), (2, -2, 1), (2, -1, -2), (2, 3, -2), (3, -1, -2), (3, 0, -3), (1, -3, -1), (3, 2, 0)",orthorhombic,10.15433,10.15433,10.15433,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1097410,Materials Project,v2018.11,2025-04-22
59
+ "35.407, 50.942, 63.566, 74.917, 85.683","(2, 1, 0), (3, 2, 2), (3, 3, 1), (4, 2, 1), (4, 1, 0)",cubic,5.070285,5.070285,5.070285,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1009733,Materials Project,v2018.11,2025-04-22
60
+ "14.219, 31.573, 49.622, 52.636, 65.928, 75.244, 80.93, 86.806","(1, 0, -1, 0), (1, 0, -1, 2), (2, -1, -1, 1), (2, 0, -2, 0), (1, 0, -1, 4), (0, 0, 0, 5), (3, -1, -2, 1), (2, 1, -3, 2)",trigonal,3.674306,3.674306,6.228832,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-1170,Materials Project,v2018.11,2025-04-22
61
+ "36.207, 60.985, 73.027","(2, 0, 0), (3, 0, 0), (2, 2, 2)",cubic,4.297151,4.297151,4.297151,Materials,Hard,Advanced Reasoning,pxrd-lattice-prediction-ionic,https://figshare.com/articles/dataset/Materials_Project_Data/7227749,Ionic Compound,mp-10134,Materials Project,v2018.11,2025-04-22