diff --git a/lib/main.js b/lib/main.js
index 87c138d..4c4f5d8 100644
--- a/lib/main.js
+++ b/lib/main.js
@@ -5,4 +5,9 @@ export { McloudSpinner } from "./components/McloudSpinner";
export { StructDownloadButton } from "./components/StructDownloadButton";
export { ExploreButton } from "./components/ExploreButton";
-export { formatChemicalFormula, formatSpaceGroupSymbol } from "./utils.jsx";
+export {
+ formatChemicalFormula,
+ formatSpaceGroupSymbol,
+} from "./utils/formatting.jsx";
+
+export { getSymmetryInfo } from "./utils/symmetry.js";
diff --git a/lib/utils.jsx b/lib/utils/formatting.jsx
similarity index 100%
rename from lib/utils.jsx
rename to lib/utils/formatting.jsx
diff --git a/lib/utils/space_groups.json b/lib/utils/space_groups.json
new file mode 100644
index 0000000..854ab89
--- /dev/null
+++ b/lib/utils/space_groups.json
@@ -0,0 +1,1152 @@
+{
+ "1": {
+ "pg_int": "1",
+ "sg_int": "P1",
+ "sg_int_short": "P1"
+ },
+ "2": {
+ "pg_int": "-1",
+ "sg_int": "P-1",
+ "sg_int_short": "P-1"
+ },
+ "3": {
+ "pg_int": "2",
+ "sg_int": "P121",
+ "sg_int_short": "P2"
+ },
+ "4": {
+ "pg_int": "2",
+ "sg_int": "P12_11",
+ "sg_int_short": "P2_1"
+ },
+ "5": {
+ "pg_int": "2",
+ "sg_int": "C121",
+ "sg_int_short": "C2"
+ },
+ "6": {
+ "pg_int": "m",
+ "sg_int": "P1m1",
+ "sg_int_short": "Pm"
+ },
+ "7": {
+ "pg_int": "m",
+ "sg_int": "P1c1",
+ "sg_int_short": "Pc"
+ },
+ "8": {
+ "pg_int": "m",
+ "sg_int": "C1m1",
+ "sg_int_short": "Cm"
+ },
+ "9": {
+ "pg_int": "m",
+ "sg_int": "C1c1",
+ "sg_int_short": "Cc"
+ },
+ "10": {
+ "pg_int": "2/m",
+ "sg_int": "P12/m1",
+ "sg_int_short": "P2/m"
+ },
+ "11": {
+ "pg_int": "2/m",
+ "sg_int": "P12_1/m1",
+ "sg_int_short": "P2_1/m"
+ },
+ "12": {
+ "pg_int": "2/m",
+ "sg_int": "C12/m1",
+ "sg_int_short": "C2/m"
+ },
+ "13": {
+ "pg_int": "2/m",
+ "sg_int": "P12/c1",
+ "sg_int_short": "P2/c"
+ },
+ "14": {
+ "pg_int": "2/m",
+ "sg_int": "P12_1/c1",
+ "sg_int_short": "P2_1/c"
+ },
+ "15": {
+ "pg_int": "2/m",
+ "sg_int": "C12/c1",
+ "sg_int_short": "C2/c"
+ },
+ "16": {
+ "pg_int": "222",
+ "sg_int": "P222",
+ "sg_int_short": "P222"
+ },
+ "17": {
+ "pg_int": "222",
+ "sg_int": "P222_1",
+ "sg_int_short": "P222_1"
+ },
+ "18": {
+ "pg_int": "222",
+ "sg_int": "P2_12_12",
+ "sg_int_short": "P2_12_12"
+ },
+ "19": {
+ "pg_int": "222",
+ "sg_int": "P2_12_12_1",
+ "sg_int_short": "P2_12_12_1"
+ },
+ "20": {
+ "pg_int": "222",
+ "sg_int": "C222_1",
+ "sg_int_short": "C222_1"
+ },
+ "21": {
+ "pg_int": "222",
+ "sg_int": "C222",
+ "sg_int_short": "C222"
+ },
+ "22": {
+ "pg_int": "222",
+ "sg_int": "F222",
+ "sg_int_short": "F222"
+ },
+ "23": {
+ "pg_int": "222",
+ "sg_int": "I222",
+ "sg_int_short": "I222"
+ },
+ "24": {
+ "pg_int": "222",
+ "sg_int": "I2_12_12_1",
+ "sg_int_short": "I2_12_12_1"
+ },
+ "25": {
+ "pg_int": "mm2",
+ "sg_int": "Pmm2",
+ "sg_int_short": "Pmm2"
+ },
+ "26": {
+ "pg_int": "mm2",
+ "sg_int": "Pmc2_1",
+ "sg_int_short": "Pmc2_1"
+ },
+ "27": {
+ "pg_int": "mm2",
+ "sg_int": "Pcc2",
+ "sg_int_short": "Pcc2"
+ },
+ "28": {
+ "pg_int": "mm2",
+ "sg_int": "Pma2",
+ "sg_int_short": "Pma2"
+ },
+ "29": {
+ "pg_int": "mm2",
+ "sg_int": "Pca2_1",
+ "sg_int_short": "Pca2_1"
+ },
+ "30": {
+ "pg_int": "mm2",
+ "sg_int": "Pnc2",
+ "sg_int_short": "Pnc2"
+ },
+ "31": {
+ "pg_int": "mm2",
+ "sg_int": "Pmn2_1",
+ "sg_int_short": "Pmn2_1"
+ },
+ "32": {
+ "pg_int": "mm2",
+ "sg_int": "Pba2",
+ "sg_int_short": "Pba2"
+ },
+ "33": {
+ "pg_int": "mm2",
+ "sg_int": "Pna2_1",
+ "sg_int_short": "Pna2_1"
+ },
+ "34": {
+ "pg_int": "mm2",
+ "sg_int": "Pnn2",
+ "sg_int_short": "Pnn2"
+ },
+ "35": {
+ "pg_int": "mm2",
+ "sg_int": "Cmm2",
+ "sg_int_short": "Cmm2"
+ },
+ "36": {
+ "pg_int": "mm2",
+ "sg_int": "Cmc2_1",
+ "sg_int_short": "Cmc2_1"
+ },
+ "37": {
+ "pg_int": "mm2",
+ "sg_int": "Ccc2",
+ "sg_int_short": "Ccc2"
+ },
+ "38": {
+ "pg_int": "mm2",
+ "sg_int": "Amm2",
+ "sg_int_short": "Amm2"
+ },
+ "39": {
+ "pg_int": "mm2",
+ "sg_int": "Aem2",
+ "sg_int_short": "Aem2"
+ },
+ "40": {
+ "pg_int": "mm2",
+ "sg_int": "Ama2",
+ "sg_int_short": "Ama2"
+ },
+ "41": {
+ "pg_int": "mm2",
+ "sg_int": "Aea2",
+ "sg_int_short": "Aea2"
+ },
+ "42": {
+ "pg_int": "mm2",
+ "sg_int": "Fmm2",
+ "sg_int_short": "Fmm2"
+ },
+ "43": {
+ "pg_int": "mm2",
+ "sg_int": "Fdd2",
+ "sg_int_short": "Fdd2"
+ },
+ "44": {
+ "pg_int": "mm2",
+ "sg_int": "Imm2",
+ "sg_int_short": "Imm2"
+ },
+ "45": {
+ "pg_int": "mm2",
+ "sg_int": "Iba2",
+ "sg_int_short": "Iba2"
+ },
+ "46": {
+ "pg_int": "mm2",
+ "sg_int": "Ima2",
+ "sg_int_short": "Ima2"
+ },
+ "47": {
+ "pg_int": "mmm",
+ "sg_int": "Pmmm",
+ "sg_int_short": "Pmmm"
+ },
+ "48": {
+ "pg_int": "mmm",
+ "sg_int": "Pnnn",
+ "sg_int_short": "Pnnn"
+ },
+ "49": {
+ "pg_int": "mmm",
+ "sg_int": "Pccm",
+ "sg_int_short": "Pccm"
+ },
+ "50": {
+ "pg_int": "mmm",
+ "sg_int": "Pban",
+ "sg_int_short": "Pban"
+ },
+ "51": {
+ "pg_int": "mmm",
+ "sg_int": "Pmma",
+ "sg_int_short": "Pmma"
+ },
+ "52": {
+ "pg_int": "mmm",
+ "sg_int": "Pnna",
+ "sg_int_short": "Pnna"
+ },
+ "53": {
+ "pg_int": "mmm",
+ "sg_int": "Pmna",
+ "sg_int_short": "Pmna"
+ },
+ "54": {
+ "pg_int": "mmm",
+ "sg_int": "Pcca",
+ "sg_int_short": "Pcca"
+ },
+ "55": {
+ "pg_int": "mmm",
+ "sg_int": "Pbam",
+ "sg_int_short": "Pbam"
+ },
+ "56": {
+ "pg_int": "mmm",
+ "sg_int": "Pccn",
+ "sg_int_short": "Pccn"
+ },
+ "57": {
+ "pg_int": "mmm",
+ "sg_int": "Pbcm",
+ "sg_int_short": "Pbcm"
+ },
+ "58": {
+ "pg_int": "mmm",
+ "sg_int": "Pnnm",
+ "sg_int_short": "Pnnm"
+ },
+ "59": {
+ "pg_int": "mmm",
+ "sg_int": "Pmmn",
+ "sg_int_short": "Pmmn"
+ },
+ "60": {
+ "pg_int": "mmm",
+ "sg_int": "Pbcn",
+ "sg_int_short": "Pbcn"
+ },
+ "61": {
+ "pg_int": "mmm",
+ "sg_int": "Pbca",
+ "sg_int_short": "Pbca"
+ },
+ "62": {
+ "pg_int": "mmm",
+ "sg_int": "Pnma",
+ "sg_int_short": "Pnma"
+ },
+ "63": {
+ "pg_int": "mmm",
+ "sg_int": "Cmcm",
+ "sg_int_short": "Cmcm"
+ },
+ "64": {
+ "pg_int": "mmm",
+ "sg_int": "Cmce",
+ "sg_int_short": "Cmce"
+ },
+ "65": {
+ "pg_int": "mmm",
+ "sg_int": "Cmmm",
+ "sg_int_short": "Cmmm"
+ },
+ "66": {
+ "pg_int": "mmm",
+ "sg_int": "Cccm",
+ "sg_int_short": "Cccm"
+ },
+ "67": {
+ "pg_int": "mmm",
+ "sg_int": "Cmme",
+ "sg_int_short": "Cmme"
+ },
+ "68": {
+ "pg_int": "mmm",
+ "sg_int": "Ccce",
+ "sg_int_short": "Ccce"
+ },
+ "69": {
+ "pg_int": "mmm",
+ "sg_int": "Fmmm",
+ "sg_int_short": "Fmmm"
+ },
+ "70": {
+ "pg_int": "mmm",
+ "sg_int": "Fddd",
+ "sg_int_short": "Fddd"
+ },
+ "71": {
+ "pg_int": "mmm",
+ "sg_int": "Immm",
+ "sg_int_short": "Immm"
+ },
+ "72": {
+ "pg_int": "mmm",
+ "sg_int": "Ibam",
+ "sg_int_short": "Ibam"
+ },
+ "73": {
+ "pg_int": "mmm",
+ "sg_int": "Ibca",
+ "sg_int_short": "Ibca"
+ },
+ "74": {
+ "pg_int": "mmm",
+ "sg_int": "Imma",
+ "sg_int_short": "Imma"
+ },
+ "75": {
+ "pg_int": "4",
+ "sg_int": "P4",
+ "sg_int_short": "P4"
+ },
+ "76": {
+ "pg_int": "4",
+ "sg_int": "P4_1",
+ "sg_int_short": "P4_1"
+ },
+ "77": {
+ "pg_int": "4",
+ "sg_int": "P4_2",
+ "sg_int_short": "P4_2"
+ },
+ "78": {
+ "pg_int": "4",
+ "sg_int": "P4_3",
+ "sg_int_short": "P4_3"
+ },
+ "79": {
+ "pg_int": "4",
+ "sg_int": "I4",
+ "sg_int_short": "I4"
+ },
+ "80": {
+ "pg_int": "4",
+ "sg_int": "I4_1",
+ "sg_int_short": "I4_1"
+ },
+ "81": {
+ "pg_int": "-4",
+ "sg_int": "P-4",
+ "sg_int_short": "P-4"
+ },
+ "82": {
+ "pg_int": "-4",
+ "sg_int": "I-4",
+ "sg_int_short": "I-4"
+ },
+ "83": {
+ "pg_int": "4/m",
+ "sg_int": "P4/m",
+ "sg_int_short": "P4/m"
+ },
+ "84": {
+ "pg_int": "4/m",
+ "sg_int": "P4_2/m",
+ "sg_int_short": "P4_2/m"
+ },
+ "85": {
+ "pg_int": "4/m",
+ "sg_int": "P4/n",
+ "sg_int_short": "P4/n"
+ },
+ "86": {
+ "pg_int": "4/m",
+ "sg_int": "P4_2/n",
+ "sg_int_short": "P4_2/n"
+ },
+ "87": {
+ "pg_int": "4/m",
+ "sg_int": "I4/m",
+ "sg_int_short": "I4/m"
+ },
+ "88": {
+ "pg_int": "4/m",
+ "sg_int": "I4_1/a",
+ "sg_int_short": "I4_1/a"
+ },
+ "89": {
+ "pg_int": "422",
+ "sg_int": "P422",
+ "sg_int_short": "P422"
+ },
+ "90": {
+ "pg_int": "422",
+ "sg_int": "P42_12",
+ "sg_int_short": "P42_12"
+ },
+ "91": {
+ "pg_int": "422",
+ "sg_int": "P4_122",
+ "sg_int_short": "P4_122"
+ },
+ "92": {
+ "pg_int": "422",
+ "sg_int": "P4_12_12",
+ "sg_int_short": "P4_12_12"
+ },
+ "93": {
+ "pg_int": "422",
+ "sg_int": "P4_222",
+ "sg_int_short": "P4_222"
+ },
+ "94": {
+ "pg_int": "422",
+ "sg_int": "P4_22_12",
+ "sg_int_short": "P4_22_12"
+ },
+ "95": {
+ "pg_int": "422",
+ "sg_int": "P4_322",
+ "sg_int_short": "P4_322"
+ },
+ "96": {
+ "pg_int": "422",
+ "sg_int": "P4_32_12",
+ "sg_int_short": "P4_32_12"
+ },
+ "97": {
+ "pg_int": "422",
+ "sg_int": "I422",
+ "sg_int_short": "I422"
+ },
+ "98": {
+ "pg_int": "422",
+ "sg_int": "I4_122",
+ "sg_int_short": "I4_122"
+ },
+ "99": {
+ "pg_int": "4mm",
+ "sg_int": "P4mm",
+ "sg_int_short": "P4mm"
+ },
+ "100": {
+ "pg_int": "4mm",
+ "sg_int": "P4bm",
+ "sg_int_short": "P4bm"
+ },
+ "101": {
+ "pg_int": "4mm",
+ "sg_int": "P4_2cm",
+ "sg_int_short": "P4_2cm"
+ },
+ "102": {
+ "pg_int": "4mm",
+ "sg_int": "P4_2nm",
+ "sg_int_short": "P4_2nm"
+ },
+ "103": {
+ "pg_int": "4mm",
+ "sg_int": "P4cc",
+ "sg_int_short": "P4cc"
+ },
+ "104": {
+ "pg_int": "4mm",
+ "sg_int": "P4nc",
+ "sg_int_short": "P4nc"
+ },
+ "105": {
+ "pg_int": "4mm",
+ "sg_int": "P4_2mc",
+ "sg_int_short": "P4_2mc"
+ },
+ "106": {
+ "pg_int": "4mm",
+ "sg_int": "P4_2bc",
+ "sg_int_short": "P4_2bc"
+ },
+ "107": {
+ "pg_int": "4mm",
+ "sg_int": "I4mm",
+ "sg_int_short": "I4mm"
+ },
+ "108": {
+ "pg_int": "4mm",
+ "sg_int": "I4cm",
+ "sg_int_short": "I4cm"
+ },
+ "109": {
+ "pg_int": "4mm",
+ "sg_int": "I4_1md",
+ "sg_int_short": "I4_1md"
+ },
+ "110": {
+ "pg_int": "4mm",
+ "sg_int": "I4_1cd",
+ "sg_int_short": "I4_1cd"
+ },
+ "111": {
+ "pg_int": "-42m",
+ "sg_int": "P-42m",
+ "sg_int_short": "P-42m"
+ },
+ "112": {
+ "pg_int": "-42m",
+ "sg_int": "P-42c",
+ "sg_int_short": "P-42c"
+ },
+ "113": {
+ "pg_int": "-42m",
+ "sg_int": "P-42_1m",
+ "sg_int_short": "P-42_1m"
+ },
+ "114": {
+ "pg_int": "-42m",
+ "sg_int": "P-42_1c",
+ "sg_int_short": "P-42_1c"
+ },
+ "115": {
+ "pg_int": "-4m2",
+ "sg_int": "P-4m2",
+ "sg_int_short": "P-4m2"
+ },
+ "116": {
+ "pg_int": "-4m2",
+ "sg_int": "P-4c2",
+ "sg_int_short": "P-4c2"
+ },
+ "117": {
+ "pg_int": "-4m2",
+ "sg_int": "P-4b2",
+ "sg_int_short": "P-4b2"
+ },
+ "118": {
+ "pg_int": "-4m2",
+ "sg_int": "P-4n2",
+ "sg_int_short": "P-4n2"
+ },
+ "119": {
+ "pg_int": "-4m2",
+ "sg_int": "I-4m2",
+ "sg_int_short": "I-4m2"
+ },
+ "120": {
+ "pg_int": "-4m2",
+ "sg_int": "I-4c2",
+ "sg_int_short": "I-4c2"
+ },
+ "121": {
+ "pg_int": "-42m",
+ "sg_int": "I-42m",
+ "sg_int_short": "I-42m"
+ },
+ "122": {
+ "pg_int": "-42m",
+ "sg_int": "I-42d",
+ "sg_int_short": "I-42d"
+ },
+ "123": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/mmm",
+ "sg_int_short": "P4/mmm"
+ },
+ "124": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/mcc",
+ "sg_int_short": "P4/mcc"
+ },
+ "125": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/nbm",
+ "sg_int_short": "P4/nbm"
+ },
+ "126": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/nnc",
+ "sg_int_short": "P4/nnc"
+ },
+ "127": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/mbm",
+ "sg_int_short": "P4/mbm"
+ },
+ "128": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/mnc",
+ "sg_int_short": "P4/mnc"
+ },
+ "129": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/nmm",
+ "sg_int_short": "P4/nmm"
+ },
+ "130": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4/ncc",
+ "sg_int_short": "P4/ncc"
+ },
+ "131": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/mmc",
+ "sg_int_short": "P4_2/mmc"
+ },
+ "132": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/mcm",
+ "sg_int_short": "P4_2/mcm"
+ },
+ "133": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/nbc",
+ "sg_int_short": "P4_2/nbc"
+ },
+ "134": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/nnm",
+ "sg_int_short": "P4_2/nnm"
+ },
+ "135": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/mbc",
+ "sg_int_short": "P4_2/mbc"
+ },
+ "136": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/mnm",
+ "sg_int_short": "P4_2/mnm"
+ },
+ "137": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/nmc",
+ "sg_int_short": "P4_2/nmc"
+ },
+ "138": {
+ "pg_int": "4/mmm",
+ "sg_int": "P4_2/ncm",
+ "sg_int_short": "P4_2/ncm"
+ },
+ "139": {
+ "pg_int": "4/mmm",
+ "sg_int": "I4/mmm",
+ "sg_int_short": "I4/mmm"
+ },
+ "140": {
+ "pg_int": "4/mmm",
+ "sg_int": "I4/mcm",
+ "sg_int_short": "I4/mcm"
+ },
+ "141": {
+ "pg_int": "4/mmm",
+ "sg_int": "I4_1/amd",
+ "sg_int_short": "I4_1/amd"
+ },
+ "142": {
+ "pg_int": "4/mmm",
+ "sg_int": "I4_1/acd",
+ "sg_int_short": "I4_1/acd"
+ },
+ "143": {
+ "pg_int": "3",
+ "sg_int": "P3",
+ "sg_int_short": "P3"
+ },
+ "144": {
+ "pg_int": "3",
+ "sg_int": "P3_1",
+ "sg_int_short": "P3_1"
+ },
+ "145": {
+ "pg_int": "3",
+ "sg_int": "P3_2",
+ "sg_int_short": "P3_2"
+ },
+ "146": {
+ "pg_int": "3",
+ "sg_int": "R3",
+ "sg_int_short": "R3"
+ },
+ "147": {
+ "pg_int": "-3",
+ "sg_int": "P-3",
+ "sg_int_short": "P-3"
+ },
+ "148": {
+ "pg_int": "-3",
+ "sg_int": "R-3",
+ "sg_int_short": "R-3"
+ },
+ "149": {
+ "pg_int": "312",
+ "sg_int": "P312",
+ "sg_int_short": "P312"
+ },
+ "150": {
+ "pg_int": "321",
+ "sg_int": "P321",
+ "sg_int_short": "P321"
+ },
+ "151": {
+ "pg_int": "312",
+ "sg_int": "P3_112",
+ "sg_int_short": "P3_112"
+ },
+ "152": {
+ "pg_int": "321",
+ "sg_int": "P3_121",
+ "sg_int_short": "P3_121"
+ },
+ "153": {
+ "pg_int": "312",
+ "sg_int": "P3_212",
+ "sg_int_short": "P3_212"
+ },
+ "154": {
+ "pg_int": "321",
+ "sg_int": "P3_221",
+ "sg_int_short": "P3_221"
+ },
+ "155": {
+ "pg_int": "32",
+ "sg_int": "R32",
+ "sg_int_short": "R32"
+ },
+ "156": {
+ "pg_int": "3m1",
+ "sg_int": "P3m1",
+ "sg_int_short": "P3m1"
+ },
+ "157": {
+ "pg_int": "31m",
+ "sg_int": "P31m",
+ "sg_int_short": "P31m"
+ },
+ "158": {
+ "pg_int": "3m1",
+ "sg_int": "P3c1",
+ "sg_int_short": "P3c1"
+ },
+ "159": {
+ "pg_int": "31m",
+ "sg_int": "P31c",
+ "sg_int_short": "P31c"
+ },
+ "160": {
+ "pg_int": "3m",
+ "sg_int": "R3m",
+ "sg_int_short": "R3m"
+ },
+ "161": {
+ "pg_int": "3m",
+ "sg_int": "R3c",
+ "sg_int_short": "R3c"
+ },
+ "162": {
+ "pg_int": "-31m",
+ "sg_int": "P-31m",
+ "sg_int_short": "P-31m"
+ },
+ "163": {
+ "pg_int": "-31m",
+ "sg_int": "P-31c",
+ "sg_int_short": "P-31c"
+ },
+ "164": {
+ "pg_int": "-3m1",
+ "sg_int": "P-3m1",
+ "sg_int_short": "P-3m1"
+ },
+ "165": {
+ "pg_int": "-3m1",
+ "sg_int": "P-3c1",
+ "sg_int_short": "P-3c1"
+ },
+ "166": {
+ "pg_int": "-3m",
+ "sg_int": "R-3m",
+ "sg_int_short": "R-3m"
+ },
+ "167": {
+ "pg_int": "-3m",
+ "sg_int": "R-3c",
+ "sg_int_short": "R-3c"
+ },
+ "168": {
+ "pg_int": "6",
+ "sg_int": "P6",
+ "sg_int_short": "P6"
+ },
+ "169": {
+ "pg_int": "6",
+ "sg_int": "P6_1",
+ "sg_int_short": "P6_1"
+ },
+ "170": {
+ "pg_int": "6",
+ "sg_int": "P6_5",
+ "sg_int_short": "P6_5"
+ },
+ "171": {
+ "pg_int": "6",
+ "sg_int": "P6_2",
+ "sg_int_short": "P6_2"
+ },
+ "172": {
+ "pg_int": "6",
+ "sg_int": "P6_4",
+ "sg_int_short": "P6_4"
+ },
+ "173": {
+ "pg_int": "6",
+ "sg_int": "P6_3",
+ "sg_int_short": "P6_3"
+ },
+ "174": {
+ "pg_int": "-6",
+ "sg_int": "P-6",
+ "sg_int_short": "P-6"
+ },
+ "175": {
+ "pg_int": "6/m",
+ "sg_int": "P6/m",
+ "sg_int_short": "P6/m"
+ },
+ "176": {
+ "pg_int": "6/m",
+ "sg_int": "P6_3/m",
+ "sg_int_short": "P6_3/m"
+ },
+ "177": {
+ "pg_int": "622",
+ "sg_int": "P622",
+ "sg_int_short": "P622"
+ },
+ "178": {
+ "pg_int": "622",
+ "sg_int": "P6_122",
+ "sg_int_short": "P6_122"
+ },
+ "179": {
+ "pg_int": "622",
+ "sg_int": "P6_522",
+ "sg_int_short": "P6_522"
+ },
+ "180": {
+ "pg_int": "622",
+ "sg_int": "P6_222",
+ "sg_int_short": "P6_222"
+ },
+ "181": {
+ "pg_int": "622",
+ "sg_int": "P6_422",
+ "sg_int_short": "P6_422"
+ },
+ "182": {
+ "pg_int": "622",
+ "sg_int": "P6_322",
+ "sg_int_short": "P6_322"
+ },
+ "183": {
+ "pg_int": "6mm",
+ "sg_int": "P6mm",
+ "sg_int_short": "P6mm"
+ },
+ "184": {
+ "pg_int": "6mm",
+ "sg_int": "P6cc",
+ "sg_int_short": "P6cc"
+ },
+ "185": {
+ "pg_int": "6mm",
+ "sg_int": "P6_3cm",
+ "sg_int_short": "P6_3cm"
+ },
+ "186": {
+ "pg_int": "6mm",
+ "sg_int": "P6_3mc",
+ "sg_int_short": "P6_3mc"
+ },
+ "187": {
+ "pg_int": "-6m2",
+ "sg_int": "P-6m2",
+ "sg_int_short": "P-6m2"
+ },
+ "188": {
+ "pg_int": "-6m2",
+ "sg_int": "P-6c2",
+ "sg_int_short": "P-6c2"
+ },
+ "189": {
+ "pg_int": "-62m",
+ "sg_int": "P-62m",
+ "sg_int_short": "P-62m"
+ },
+ "190": {
+ "pg_int": "-62m",
+ "sg_int": "P-62c",
+ "sg_int_short": "P-62c"
+ },
+ "191": {
+ "pg_int": "6/mmm",
+ "sg_int": "P6/mmm",
+ "sg_int_short": "P6/mmm"
+ },
+ "192": {
+ "pg_int": "6/mmm",
+ "sg_int": "P6/mcc",
+ "sg_int_short": "P6/mcc"
+ },
+ "193": {
+ "pg_int": "6/mmm",
+ "sg_int": "P6_3/mcm",
+ "sg_int_short": "P6_3/mcm"
+ },
+ "194": {
+ "pg_int": "6/mmm",
+ "sg_int": "P6_3/mmc",
+ "sg_int_short": "P6_3/mmc"
+ },
+ "195": {
+ "pg_int": "23",
+ "sg_int": "P23",
+ "sg_int_short": "P23"
+ },
+ "196": {
+ "pg_int": "23",
+ "sg_int": "F23",
+ "sg_int_short": "F23"
+ },
+ "197": {
+ "pg_int": "23",
+ "sg_int": "I23",
+ "sg_int_short": "I23"
+ },
+ "198": {
+ "pg_int": "23",
+ "sg_int": "P2_13",
+ "sg_int_short": "P2_13"
+ },
+ "199": {
+ "pg_int": "23",
+ "sg_int": "I2_13",
+ "sg_int_short": "I2_13"
+ },
+ "200": {
+ "pg_int": "m-3",
+ "sg_int": "Pm-3",
+ "sg_int_short": "Pm-3"
+ },
+ "201": {
+ "pg_int": "m-3",
+ "sg_int": "Pn-3",
+ "sg_int_short": "Pn-3"
+ },
+ "202": {
+ "pg_int": "m-3",
+ "sg_int": "Fm-3",
+ "sg_int_short": "Fm-3"
+ },
+ "203": {
+ "pg_int": "m-3",
+ "sg_int": "Fd-3",
+ "sg_int_short": "Fd-3"
+ },
+ "204": {
+ "pg_int": "m-3",
+ "sg_int": "Im-3",
+ "sg_int_short": "Im-3"
+ },
+ "205": {
+ "pg_int": "m-3",
+ "sg_int": "Pa-3",
+ "sg_int_short": "Pa-3"
+ },
+ "206": {
+ "pg_int": "m-3",
+ "sg_int": "Ia-3",
+ "sg_int_short": "Ia-3"
+ },
+ "207": {
+ "pg_int": "432",
+ "sg_int": "P432",
+ "sg_int_short": "P432"
+ },
+ "208": {
+ "pg_int": "432",
+ "sg_int": "P4_232",
+ "sg_int_short": "P4_232"
+ },
+ "209": {
+ "pg_int": "432",
+ "sg_int": "F432",
+ "sg_int_short": "F432"
+ },
+ "210": {
+ "pg_int": "432",
+ "sg_int": "F4_132",
+ "sg_int_short": "F4_132"
+ },
+ "211": {
+ "pg_int": "432",
+ "sg_int": "I432",
+ "sg_int_short": "I432"
+ },
+ "212": {
+ "pg_int": "432",
+ "sg_int": "P4_332",
+ "sg_int_short": "P4_332"
+ },
+ "213": {
+ "pg_int": "432",
+ "sg_int": "P4_132",
+ "sg_int_short": "P4_132"
+ },
+ "214": {
+ "pg_int": "432",
+ "sg_int": "I4_132",
+ "sg_int_short": "I4_132"
+ },
+ "215": {
+ "pg_int": "-43m",
+ "sg_int": "P-43m",
+ "sg_int_short": "P-43m"
+ },
+ "216": {
+ "pg_int": "-43m",
+ "sg_int": "F-43m",
+ "sg_int_short": "F-43m"
+ },
+ "217": {
+ "pg_int": "-43m",
+ "sg_int": "I-43m",
+ "sg_int_short": "I-43m"
+ },
+ "218": {
+ "pg_int": "-43m",
+ "sg_int": "P-43n",
+ "sg_int_short": "P-43n"
+ },
+ "219": {
+ "pg_int": "-43m",
+ "sg_int": "F-43c",
+ "sg_int_short": "F-43c"
+ },
+ "220": {
+ "pg_int": "-43m",
+ "sg_int": "I-43d",
+ "sg_int_short": "I-43d"
+ },
+ "221": {
+ "pg_int": "m-3m",
+ "sg_int": "Pm-3m",
+ "sg_int_short": "Pm-3m"
+ },
+ "222": {
+ "pg_int": "m-3m",
+ "sg_int": "Pn-3n",
+ "sg_int_short": "Pn-3n"
+ },
+ "223": {
+ "pg_int": "m-3m",
+ "sg_int": "Pm-3n",
+ "sg_int_short": "Pm-3n"
+ },
+ "224": {
+ "pg_int": "m-3m",
+ "sg_int": "Pn-3m",
+ "sg_int_short": "Pn-3m"
+ },
+ "225": {
+ "pg_int": "m-3m",
+ "sg_int": "Fm-3m",
+ "sg_int_short": "Fm-3m"
+ },
+ "226": {
+ "pg_int": "m-3m",
+ "sg_int": "Fm-3c",
+ "sg_int_short": "Fm-3c"
+ },
+ "227": {
+ "pg_int": "m-3m",
+ "sg_int": "Fd-3m",
+ "sg_int_short": "Fd-3m"
+ },
+ "228": {
+ "pg_int": "m-3m",
+ "sg_int": "Fd-3c",
+ "sg_int_short": "Fd-3c"
+ },
+ "229": {
+ "pg_int": "m-3m",
+ "sg_int": "Im-3m",
+ "sg_int_short": "Im-3m"
+ },
+ "230": {
+ "pg_int": "m-3m",
+ "sg_int": "Ia-3d",
+ "sg_int_short": "Ia-3d"
+ }
+}
\ No newline at end of file
diff --git a/lib/utils/symmetry.js b/lib/utils/symmetry.js
new file mode 100644
index 0000000..3a0e381
--- /dev/null
+++ b/lib/utils/symmetry.js
@@ -0,0 +1,110 @@
+/* Symmetry utilities
+ *
+ * sources to check consistency with:
+ * - https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=getwp
+ * - https://cci.lbl.gov/sginfo/hall_symbols.html
+ * - https://cci.lbl.gov/sginfo/itvb_2001_table_a1427_hall_symbols.html
+ * - https://github.com/spglib/spglib/blob/v2.5.0/database/make_spgtype_db.py
+ * - https://github.com/materialsproject/pymatgen/blob/v2024.8.9/src/pymatgen/symmetry/analyzer.py
+ * - https://raw.githubusercontent.com/materialsproject/pymatgen/v2024.8.9/src/pymatgen/symmetry/symm_ops.json
+ */
+
+// Import the international (Hermann-Mauguin) space and point group symbols
+// (generated with pymatgen, see the /scripts folder)
+import space_group_data from "./space_groups.json";
+
+// Pearson notation for crystal families and bravais lattices
+// https://en.wikipedia.org/wiki/Pearson_symbol
+const PEARSON_CRYSTAL_FAMILIES = {
+ a: "triclinic",
+ m: "monoclinic",
+ o: "orthorhombic",
+ t: "tetragonal",
+ h: "hexagonal",
+ c: "cubic",
+};
+const PEARSON_BRAVAIS_LATTICES = {
+ aP: "triclinic",
+ mP: "simple monoclinic",
+ mS: "base-centered monoclinic",
+ oP: "simple orthorhombic",
+ oS: "base-centered orthorhombic",
+ oI: "body-centered orthorhombic",
+ oF: "face-centered orthorhombic",
+ tP: "simple tetragonal",
+ tI: "body-centered tetragonal",
+ hR: "rhombohedral",
+ hP: "hexagonal",
+ cP: "simple cubic",
+ cI: "body-centered cubic",
+ cF: "face-centered cubic",
+};
+
+function getCrystalFamily(spgn) {
+ if (spgn < 1 || spgn > 230) {
+ throw new Error(`Invalid space group number ${spgn}`);
+ }
+ if (spgn < 3) return "a";
+ if (spgn < 16) return "m";
+ if (spgn < 75) return "o";
+ if (spgn < 143) return "t";
+ if (spgn < 195) return "h";
+ return "c";
+}
+
+function getCrystalSystem(spgn) {
+ /* Crystal system
+ *
+ * Same as the crystal family except for the hexagonal crystal family (143-194),
+ * which is divided into trigonal and hexagonal crystal systems.
+ */
+ if (spgn > 142 && spgn < 168) return "trigonal";
+ return PEARSON_CRYSTAL_FAMILIES[getCrystalFamily(spgn)];
+}
+
+function getLatticeSystem(spgn) {
+ /* Lattice system
+ *
+ * Same as the crystal family except for the hexagonal crystal family (143-194),
+ * which is divided into rhombohedral and hexagonal lattice systems.
+ * (The rhombohedral ones start with an 'R' for their space group symbol.)
+ */
+ if ([146, 148, 155, 160, 161, 166, 167].includes(spgn)) return "rhombohedral";
+ return PEARSON_CRYSTAL_FAMILIES[getCrystalFamily(spgn)];
+}
+
+function getBravaisLattice(spgn) {
+ /* Bravais lattice in Pearson notation and a more descriptive label
+ *
+ * The Pearson notation consists of the crystal family letter + "centering type",
+ * which can be found from the first letter of the international symbol.
+ * Note: the letters "C" and "A" map to "S".
+ */
+
+ let sgLetter = space_group_data[spgn.toString()]["sg_int_short"].charAt(0);
+ let centeringType = sgLetter;
+ if (["A", "C"].includes(sgLetter)) {
+ centeringType = "S";
+ }
+ let pearson = getCrystalFamily(spgn) + centeringType;
+
+ return [pearson, PEARSON_BRAVAIS_LATTICES[pearson]];
+}
+
+export function getSymmetryInfo(spgn) {
+ if (spgn < 1 || spgn > 230) {
+ throw new Error(`Invalid space group number ${spgn}`);
+ }
+ let bravais = getBravaisLattice(spgn);
+
+ return {
+ space_group_symbol: space_group_data[spgn.toString()]["sg_int_short"],
+ point_group_symbol: space_group_data[spgn.toString()]["pg_int"],
+ crystal_family_pearson: getCrystalFamily(spgn),
+ crystal_family: PEARSON_CRYSTAL_FAMILIES[getCrystalFamily(spgn)],
+ crystal_system: getCrystalSystem(spgn),
+ lattice_system: getLatticeSystem(spgn),
+ bravais_lattice_pearson: bravais[0],
+ bravais_lattice: bravais[1],
+ };
+}
diff --git a/scripts/requirements.txt b/scripts/requirements.txt
new file mode 100644
index 0000000..e511a8b
--- /dev/null
+++ b/scripts/requirements.txt
@@ -0,0 +1 @@
+pymatgen==2024.8.9
\ No newline at end of file
diff --git a/scripts/space_groups.py b/scripts/space_groups.py
new file mode 100644
index 0000000..52c53ab
--- /dev/null
+++ b/scripts/space_groups.py
@@ -0,0 +1,24 @@
+import json
+
+import pymatgen.symmetry.groups
+
+# reverse the long-short mapping of the international (Hermann-Mauguin) in pymatgen
+hm_short_to_long = pymatgen.symmetry.groups.SpaceGroup.abbrev_sg_mapping
+hm_long_to_short = {}
+for short, long in hm_short_to_long.items():
+ hm_long_to_short[long] = short
+
+# note: I confirmed that the pymatgen short notation matches with Bilbao
+# (https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table)
+
+space_groups_info = {}
+for i in range(1, 231):
+ sg_symbol = pymatgen.symmetry.groups.sg_symbol_from_int_number(i)
+ sg_obj = pymatgen.symmetry.groups.SpaceGroup(sg_symbol)
+ sg_short = hm_long_to_short.get(sg_symbol, sg_symbol)
+ pg = sg_obj.point_group
+
+ space_groups_info[i] = {"sg_int": sg_symbol, "sg_int_short": sg_short, "pg_int": pg}
+
+with open("./space_groups.json", "w") as f:
+ json.dump(space_groups_info, f, indent=2, sort_keys=True)
diff --git a/src/App.jsx b/src/App.jsx
index c3a2b9b..8f05c69 100644
--- a/src/App.jsx
+++ b/src/App.jsx
@@ -1,6 +1,7 @@
import "./App.css";
import Popover from "react-bootstrap/Popover";
+import { Table } from "react-bootstrap";
import {
TestButton,
@@ -11,6 +12,7 @@ import {
ExploreButton,
formatChemicalFormula,
formatSpaceGroupSymbol,
+ getSymmetryInfo,
} from "../lib/main.js";
const helpButtonContents = (
@@ -20,6 +22,24 @@ const helpButtonContents = (
);
function App() {
+ let symmetryTable = [];
+ for (let spgn = 1; spgn <= 230; spgn++) {
+ let symmetryInfo = getSymmetryInfo(spgn);
+ symmetryTable.push(
+
+ | {spgn} |
+ {symmetryInfo.space_group_symbol} |
+ {symmetryInfo.point_group_symbol} |
+ {symmetryInfo.crystal_family_pearson} |
+ {symmetryInfo.crystal_family} |
+ {symmetryInfo.crystal_system} |
+ {symmetryInfo.lattice_system} |
+ {symmetryInfo.bravais_lattice_pearson} |
+ {symmetryInfo.bravais_lattice} |
+
+ );
+ }
+
return (
TestButton
@@ -44,9 +64,6 @@ function App() {
-
utils.jsx
-
{formatChemicalFormula("CO2")}
-
{formatSpaceGroupSymbol("P6_3/mcm")}
StructDownloadButton
+
utils/formatting.jsx
+
{formatChemicalFormula("CO2")}
+
{formatSpaceGroupSymbol("P6_3/mcm")}
+
utils/symmetry.js
+
+
+
+
+ | Space group number |
+ Space group symbol |
+ Point group symbol |
+ Crystal family Pearson |
+ Crystal family |
+ Crystal system |
+ Lattice system |
+ Bravais lattice Pearson |
+ Bravais lattice |
+
+
+ {symmetryTable}
+
+
);
}