| Peak positions,Miller indices,Crystal system,Ground truth-a,Ground truth-b,Ground truth-c,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","(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 | |
| "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 | |
| "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 | |
| "5.207, 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 | |
| "6.114, 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 | |
| "7.147, 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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 | |
| "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 |