| Peak positions,Peak intensities,Ground truth - Crystal system,Domain,Difficulty,Type,Task,Reference,Comment | |
| "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 | |
| "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 | |
| "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 | |
| "5.207, 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 | |
| "6.114, 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 | |
| "7.147, 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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 |