pxrd-lattice-prediction.csv

Peak positions,Miller indices,Crystal system,Ground truth-a,Ground truth-b,Ground truth-c,Domain,Difficulty,Type,Task,Comment,Entry ID,Version Date,Extraction Date,source_ref,contributor
"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,MOF,DIYTEM_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,LAGNAK_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,BOCTOE01_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,c5ra26357c_c5ra26357c2_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,ZARVIZ_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,GERWEH_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,ADASIJ_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,WAVRAO_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,TUKCUZ_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,ARUYES_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,NIKZAJ01_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,ATEJOA_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,DEFRIR_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,ETEJOD_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,WOWHAR_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,WANNIL_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,BUVHEH_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,acs.cgd.6b00163_UKEBOD1448508_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,cm503311x_alf500K_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,VAXHOR_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,FELWAW_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,IDIWIB_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,cg200120p_si_002_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,GUVZII_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,UJOJEK02_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,REGLOG_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,LAGHIL_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,IFAHEC_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,DARBUU_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,MOF,XUMTUV_clean,2019,2025-04-22,https://pubs.acs.org/doi/10.1021/acs.jced.9b00835; CoRE-MOF,not recorded
"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,Ionic Compound,mp-570680,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1022978,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-865099,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1018017,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1172,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-975452,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1148,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-975650,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1097654,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-973891,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1097884,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1002122,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-971941,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-646926,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1093616,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1006880,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1001917,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-20145,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1018900,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-971718,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1097187,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1025266,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-579628,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-10373,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1077097,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1008832,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1097410,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1009733,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-1170,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded
"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,Ionic Compound,mp-10134,v2018.11,2025-04-22,https://figshare.com/articles/dataset/Materials_Project_Data/7227749; Materials Project,not recorded