xref: /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/symmetry/symm_data.json

{"abbreviated_spacegroup_symbols": {"C2": "C121", "C2/c": "C12/c1", "C2/m": "C12/m1", "Cc": "C1c1", "Cm": "C1m1", "P2": "P121", "P2/c": "P12/c1", "P2/m": "P12/m1", "P2_1": "P12_11", "P2_1/c": "P12_1/c1", "P2_1/m": "P12_1/m1", "Pc": "P1c1", "Pm": "P1m1"}, "generator_matrices": {"a": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], "b": [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], "c": [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], "d": [[0, 0, 1], [1, 0, 0], [0, 1, 0]], "e": [[0, 1, 0], [1, 0, 0], [0, 0, -1]], "f": [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], "g": [[0, -1, 0], [1, 0, 0], [0, 0, 1]], "h": [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], "i": [[1, 0, 0], [0, 1, 0], [0, 0, -1]], "j": [[1, 0, 0], [0, -1, 0], [0, 0, 1]], "k": [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], "l": [[0, 1, 0], [1, 0, 0], [0, 0, 1]], "m": [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], "n": [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}, "maximal_subgroups": {"1": [1], "2": [1, 2], "3": [1, 3, 4, 5], "4": [1, 4], "5": [1, 3, 4, 5], "6": [1, 6, 7, 8], "7": [1, 7, 9], "8": [1, 6, 7, 8, 9], "9": [1, 7, 9], "10": [2, 3, 6, 10, 11, 12, 13], "11": [2, 4, 6, 11, 14], "12": [2, 5, 8, 10, 11, 12, 13, 14, 15], "13": [2, 3, 7, 13, 14, 15], "14": [2, 4, 7, 14], "15": [2, 5, 9, 13, 14, 15], "16": [3, 16, 17, 21, 22], "17": [3, 4, 17, 18, 20], "18": [3, 4, 18, 19], "19": [4, 19], "20": [4, 5, 17, 18, 19, 20], "21": [3, 5, 16, 17, 18, 20, 21, 23, 24], "22": [5, 20, 21, 22], "23": [5, 16, 18, 23], "24": [5, 17, 19, 24], "25": [3, 6, 25, 26, 27, 28, 35, 38, 39, 42], "26": [4, 6, 7, 26, 29, 31, 36], "27": [3, 7, 27, 30, 37], "28": [3, 6, 7, 28, 29, 30, 31, 32, 40, 41], "29": [4, 7, 29, 33], "30": [3, 7, 30, 34], "31": [4, 6, 7, 31, 33], "32": [3, 7, 32, 33, 34], "33": [4, 7, 33], "34": [3, 7, 34, 43], "35": [3, 8, 25, 28, 32, 35, 36, 37, 44, 45, 46], "36": [4, 8, 9, 26, 29, 31, 33, 36], "37": [3, 9, 27, 30, 34, 37], "38": [5, 6, 8, 25, 26, 30, 31, 38, 40, 44, 46], "39": [5, 7, 8, 26, 27, 28, 29, 39, 41, 45, 46], "40": [5, 6, 9, 28, 31, 33, 34, 40], "41": [5, 7, 9, 29, 30, 32, 33, 41], "42": [5, 8, 35, 36, 37, 38, 39, 40, 41, 42], "43": [5, 9, 43], "44": [5, 8, 25, 31, 34, 44], "45": [5, 9, 27, 29, 32, 45], "46": [5, 8, 9, 26, 28, 30, 33, 46], "47": [10, 16, 25, 47, 49, 51, 65, 67, 69], "48": [13, 16, 34, 48, 70], "49": [10, 13, 16, 27, 28, 49, 50, 53, 54, 66, 68], "50": [13, 16, 30, 32, 48, 50, 52], "51": [10, 11, 13, 17, 25, 26, 28, 51, 53, 54, 55, 57, 59, 63, 64], "52": [13, 14, 17, 30, 33, 34, 52], "53": [10, 13, 14, 17, 28, 30, 31, 52, 53, 58, 60], "54": [13, 14, 17, 27, 29, 32, 52, 54, 56, 60], "55": [10, 14, 18, 26, 32, 55, 58, 62], "56": [13, 14, 18, 27, 33, 56], "57": [11, 13, 14, 18, 26, 28, 29, 57, 60, 61, 62], "58": [10, 14, 18, 31, 34, 58], "59": [11, 13, 18, 25, 31, 56, 59, 62], "60": [13, 14, 18, 29, 30, 33, 60], "61": [14, 19, 29, 61], "62": [11, 14, 19, 26, 31, 33, 62], "63": [11, 12, 15, 20, 36, 38, 40, 51, 52, 57, 58, 59, 60, 62, 63], "64": [12, 14, 15, 20, 36, 39, 41, 53, 54, 55, 56, 57, 60, 61, 62, 64], "65": [10, 12, 21, 35, 38, 47, 50, 51, 53, 55, 59, 63, 65, 66, 71, 72, 74], "66": [10, 15, 21, 37, 40, 48, 49, 52, 53, 56, 58, 66], "67": [12, 13, 21, 35, 39, 49, 51, 54, 57, 64, 67, 68, 72, 73, 74], "68": [13, 15, 21, 37, 41, 50, 52, 54, 60, 68], "69": [12, 22, 42, 63, 64, 65, 66, 67, 68, 69], "70": [15, 22, 43, 70], "71": [12, 23, 44, 47, 48, 58, 59, 71], "72": [12, 15, 23, 45, 46, 49, 50, 55, 56, 57, 60, 72], "73": [15, 24, 45, 54, 61, 73], "74": [12, 15, 24, 44, 46, 51, 52, 53, 62, 74], "75": [3, 75, 77, 79], "76": [4, 76, 78], "77": [3, 76, 77, 78, 80], "78": [4, 76, 78], "79": [5, 75, 77, 79], "80": [5, 76, 78, 80], "81": [3, 81, 82], "82": [5, 81, 82], "83": [10, 75, 81, 83, 84, 85, 87], "84": [10, 77, 81, 84, 86], "85": [13, 75, 81, 85, 86], "86": [13, 77, 81, 86, 88], "87": [12, 79, 82, 83, 84, 85, 86, 87], "88": [15, 80, 82, 88], "89": [16, 21, 75, 89, 90, 93, 97], "90": [18, 21, 75, 90, 94], "91": [17, 20, 76, 91, 92, 95], "92": [19, 20, 76, 92, 96], "93": [16, 21, 77, 91, 93, 94, 95, 98], "94": [18, 21, 77, 92, 94, 96], "95": [17, 20, 78, 91, 95, 96], "96": [19, 20, 78, 92, 96], "97": [22, 23, 79, 89, 90, 93, 94, 97], "98": [22, 24, 80, 91, 92, 95, 96, 98], "99": [25, 35, 75, 99, 100, 101, 103, 105, 107, 108], "100": [32, 35, 75, 100, 102, 104, 106], "101": [27, 35, 77, 101, 105, 106], "102": [34, 35, 77, 102, 109, 110], "103": [27, 37, 75, 103, 104], "104": [34, 37, 75, 104], "105": [25, 37, 77, 101, 102, 105], "106": [32, 37, 77, 106], "107": [42, 44, 79, 99, 102, 104, 105, 107], "108": [42, 45, 79, 100, 101, 103, 106, 108], "109": [43, 44, 80, 109], "110": [43, 45, 80, 110], "111": [16, 35, 81, 111, 112, 115, 117, 119, 120], "112": [16, 37, 81, 112, 116, 118], "113": [18, 35, 81, 113, 114], "114": [18, 37, 81, 114], "115": [21, 25, 81, 111, 113, 115, 116, 121], "116": [21, 27, 81, 112, 114, 116], "117": [21, 32, 81, 117, 118], "118": [21, 34, 81, 118, 122], "119": [22, 44, 82, 115, 118, 119], "120": [22, 45, 82, 116, 117, 120], "121": [23, 42, 82, 111, 112, 113, 114, 121], "122": [24, 43, 82, 122], "123": [47, 65, 83, 89, 99, 111, 115, 123, 124, 125, 127, 129, 131, 132, 139, 140], "124": [49, 66, 83, 89, 103, 112, 116, 124, 126, 128, 130], "125": [50, 67, 85, 89, 100, 111, 117, 125, 126, 133, 134], "126": [48, 68, 85, 89, 104, 112, 118, 126], "127": [55, 65, 83, 90, 100, 113, 117, 127, 128, 135, 136], "128": [58, 66, 83, 90, 104, 114, 118, 128], "129": [59, 67, 85, 90, 99, 113, 115, 129, 130, 137, 138], "130": [56, 68, 85, 90, 103, 114, 116, 130], "131": [47, 66, 84, 93, 105, 112, 115, 131, 132, 134, 136, 138], "132": [49, 65, 84, 93, 101, 111, 116, 131, 132, 133, 135, 137], "133": [50, 68, 86, 93, 106, 112, 117, 133], "134": [48, 67, 86, 93, 102, 111, 118, 134, 141, 142], "135": [55, 66, 84, 94, 106, 114, 117, 135], "136": [58, 65, 84, 94, 102, 113, 118, 136], "137": [59, 68, 86, 94, 105, 114, 115, 137], "138": [56, 67, 86, 94, 101, 113, 116, 138], "139": [69, 71, 87, 97, 107, 119, 121, 123, 126, 128, 129, 131, 134, 136, 137, 139], "140": [69, 72, 87, 97, 108, 120, 121, 124, 125, 127, 130, 132, 133, 135, 138, 140], "141": [70, 74, 88, 98, 109, 119, 122, 141], "142": [70, 73, 88, 98, 110, 120, 122, 142], "143": [1, 143, 144, 145, 146], "144": [1, 144, 145], "145": [1, 144, 145], "146": [1, 143, 144, 145, 146], "147": [2, 143, 147, 148], "148": [2, 146, 147, 148], "149": [5, 143, 149, 150, 151, 153, 155], "150": [5, 143, 149, 150, 152, 154], "151": [5, 144, 151, 152, 153], "152": [5, 144, 151, 152, 154], "153": [5, 145, 151, 153, 154], "154": [5, 145, 152, 153, 154], "155": [5, 146, 150, 152, 154, 155], "156": [8, 143, 156, 157, 158], "157": [8, 143, 156, 157, 159, 160], "158": [9, 143, 158, 159], "159": [9, 143, 158, 159, 161], "160": [8, 146, 156, 160, 161], "161": [9, 146, 158, 161], "162": [12, 147, 149, 157, 162, 163, 164, 166], "163": [15, 147, 149, 159, 163, 165, 167], "164": [12, 147, 150, 156, 162, 164, 165], "165": [15, 147, 150, 158, 163, 165], "166": [12, 148, 155, 160, 164, 166, 167], "167": [15, 148, 155, 161, 165, 167], "168": [3, 143, 168, 171, 172, 173], "169": [4, 144, 169, 170], "170": [4, 145, 169, 170], "171": [3, 145, 169, 171, 172], "172": [3, 144, 170, 171, 172], "173": [4, 143, 169, 170, 173], "174": [6, 143, 174], "175": [10, 147, 168, 174, 175, 176], "176": [11, 147, 173, 174, 176], "177": [21, 149, 150, 168, 177, 180, 181, 182], "178": [20, 151, 152, 169, 178, 179], "179": [20, 153, 154, 170, 178, 179], "180": [21, 153, 154, 171, 178, 180, 181], "181": [21, 151, 152, 172, 179, 180, 181], "182": [20, 149, 150, 173, 178, 179, 182], "183": [35, 156, 157, 168, 183, 184, 185, 186], "184": [37, 158, 159, 168, 184], "185": [36, 157, 158, 173, 185, 186], "186": [36, 156, 159, 173, 185, 186], "187": [38, 149, 156, 174, 187, 188, 189], "188": [40, 149, 158, 174, 188, 190], "189": [38, 150, 157, 174, 187, 189, 190], "190": [40, 150, 159, 174, 188, 190], "191": [65, 162, 164, 175, 177, 183, 187, 189, 191, 192, 193, 194], "192": [66, 163, 165, 175, 177, 184, 188, 190, 192], "193": [63, 162, 165, 176, 182, 185, 188, 189, 193, 194], "194": [63, 163, 164, 176, 182, 186, 187, 190, 193, 194], "195": [16, 146, 196, 197, 199], "196": [22, 146, 195, 198], "197": [23, 146, 195], "198": [19, 146], "199": [24, 146, 198], "200": [47, 148, 195, 202, 204, 206], "201": [48, 148, 195, 203], "202": [69, 148, 196, 200, 201, 205], "203": [70, 148, 196], "204": [71, 148, 197, 200, 201], "205": [61, 148, 198], "206": [73, 148, 199, 205], "207": [89, 155, 195, 209, 211], "208": [93, 155, 195, 210, 214], "209": [97, 155, 196, 207, 208], "210": [98, 155, 196, 212, 213], "211": [97, 155, 197, 207, 208], "212": [96, 155, 198], "213": [92, 155, 198], "214": [98, 155, 199, 212, 213], "215": [111, 160, 195, 216, 217, 219], "216": [119, 160, 196, 215], "217": [121, 160, 197, 215, 218], "218": [112, 161, 195, 220], "219": [120, 161, 196, 218], "220": [122, 161, 199], "221": [123, 166, 200, 207, 215, 225, 226, 229], "222": [126, 167, 201, 207, 218], "223": [131, 167, 200, 208, 218, 230], "224": [134, 166, 201, 208, 215, 227, 228], "225": [139, 166, 202, 209, 216, 221, 224], "226": [140, 167, 202, 209, 219, 222, 223], "227": [141, 166, 203, 210, 216], "228": [142, 167, 203, 210, 219], "229": [139, 166, 204, 211, 217, 221, 222, 223, 224], "230": [142, 167, 206, 214, 220]}, "point_group_encoding": {"-1": "h", "-3": "hn", "-3m": "fhn", "-4": "m", "-42m": "cm", "-43m": "dml", "-6": "in", "-6m2": "ikn", "1": "a", "2": "c", "2/m": "ch", "222": "bc", "23": "cd", "3": "n", "32": "en", "3m": "kn", "4": "g", "4/m": "gh", "4/mmm": "cgh", "422": "cg", "432": "dg", "4mm": "gj", "6": "bn", "6/m": "bhn", "6/mmm": "benh", "622": "ben", "6mm": "bkn", "m": "j", "m-3": "cdh", "m-3m": "dghl", "mm2": "bj", "mmm": "bch"}, "space_group_encoding": {"Aba2": {"enc": "03aODDbOOOjDDO0", "full_symbol": "Aea2", "int_number": 41, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Aea2": {"enc": "03aODDbOOOjDDO0", "full_symbol": "Aea2", "int_number": 41, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Abm2": {"enc": "03aODDbOOOjODO0", "full_symbol": "Aem2", "int_number": 39, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Aem2": {"enc": "03aODDbOOOjODO0", "full_symbol": "Aem2", "int_number": 39, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Ama2": {"enc": "03aODDbOOOjDOO0", "full_symbol": "Ama2", "int_number": 40, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Amm2": {"enc": "03aODDbOOOjOOO0", "full_symbol": "Amm2", "int_number": 38, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "C12/c1": {"enc": "12aDDOcOOD0", "full_symbol": "C12/c1", "int_number": 15, "order": 8, "patterson_symmetry": "C12/m1", "point_group": "2/m"}, "C12/m1": {"enc": "12aDDOcOOO0", "full_symbol": "C12/m1", "int_number": 12, "order": 8, "patterson_symmetry": "C12/m1", "point_group": "2/m"}, "C121": {"enc": "02aDDOcOOO0", "full_symbol": "C121", "int_number": 5, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "2"}, "C1c1": {"enc": "02aDDOjOOD0", "full_symbol": "C1c1", "int_number": 9, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "m"}, "C1m1": {"enc": "02aDDOjOOO0", "full_symbol": "C1m1", "int_number": 8, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "m"}, "C222": {"enc": "03aDDObOOOcOOO0", "full_symbol": "C222", "int_number": 21, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "222"}, "C222_1": {"enc": "03aDDObOODcOOD0", "full_symbol": "C222_1", "int_number": 20, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "222"}, "Ccc2": {"enc": "03aDDObOOOjOOD0", "full_symbol": "Ccc2", "int_number": 37, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Ccca": {"enc": "04aDDObDDOcOOOhODD1OBB", "full_symbol": "C2/c2/c2/e", "int_number": 68, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Ccce": {"enc": "04aDDObDDOcOOOhODD1OBB", "full_symbol": "C2/c2/c2/e", "int_number": 68, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cccm": {"enc": "13aDDObOOOcOOD0", "full_symbol": "C2/c2/c2/m", "int_number": 66, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmc2_1": {"enc": "03aDDObOODjOOD0", "full_symbol": "Cmc2_1", "int_number": 36, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Cmce": {"enc": "13aDDObODDcODD0", "full_symbol": "C2/m2/c2_1/e", "int_number": 64, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmcm": {"enc": "13aDDObOODcOOD0", "full_symbol": "C2/m2/c2_1/m", "int_number": 63, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmm2": {"enc": "03aDDObOOOjOOO0", "full_symbol": "Cmm2", "int_number": 35, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Cmma": {"enc": "13aDDObODOcODO0", "full_symbol": "C2/m2/m2/e", "int_number": 67, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmme": {"enc": "13aDDObODOcODO0", "full_symbol": "C2/m2/m2/e", "int_number": 67, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmmm": {"enc": "13aDDObOOOcOOO0", "full_symbol": "C2/m2/m2/m", "int_number": 65, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "F-43c": {"enc": "06aODDaDODbOOOcOOOdOOOlDDD0", "full_symbol": "F-43c", "int_number": 219, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "-43m"}, "F-43m": {"enc": "06aODDaDODbOOOcOOOdOOOlOOO0", "full_symbol": "F-43m", "int_number": 216, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "-43m"}, "F222": {"enc": "04aODDaDODbOOOcOOO0", "full_symbol": "F222", "int_number": 22, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "222"}, "F23": {"enc": "05aODDaDODbOOOcOOOdOOO0", "full_symbol": "F23", "int_number": 196, "order": 48, "patterson_symmetry": "Fm-3", "point_group": "23"}, "F432": {"enc": "06aODDaDODbOOOcOOOdOOOeOOO0", "full_symbol": "F432", "int_number": 209, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "432"}, "F4_132": {"enc": "06aODDaDODbODDcDDOdOOOeFBF0", "full_symbol": "F4_132", "int_number": 210, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "432"}, "Fd-3": {"enc": "06aODDaDODbOOOcOOOdOOOhBBB1ZZZ", "full_symbol": "F2/d-3", "int_number": 203, "order": 96, "patterson_symmetry": "Fm-3", "point_group": "m-3"}, "Fd-3c": {"enc": "07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX", "full_symbol": "F4_1/d-32/c", "int_number": 228, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fd-3m": {"enc": "07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ", "full_symbol": "F4_1/d-32/m", "int_number": 227, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fdd2": {"enc": "04aODDaDODbOOOjBBB0", "full_symbol": "Fdd2", "int_number": 43, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "mm2"}, "Fddd": {"enc": "05aODDaDODbOOOcOOOhBBB1ZZZ", "full_symbol": "F2/d2/d2/d", "int_number": 70, "order": 32, "patterson_symmetry": "Fmmm", "point_group": "mmm"}, 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